Substance Temperature assays Ionic Strength (M) S0 (mM) SD of S0 (mM) Kinetic Solubility (mM) SD of Kinetic Solubility (mM) SMILES InChI 1_naphthol 25.89 4 0.17121 10432.3 408.616 18026 11884 c1ccc2c(cccc2O)c1 InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H 2_amino_5_bromobenzoic_acid 25 5 0.16295 842.692 14.6303 2562 863.3 Brc1cc(C(O)=O)c(N)cc1 InChI=1/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11) 4_iodophenol 25.74 4 0.218635 19312 604.678 25091 8427 c1cc(ccc1O)I InChI=1/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H 5_bromo_2_4_dihydroxybenzoic_acid 25.05 5 0.186497 2397.22 40.1944 8726 753.8 Oc1c(Br)cc(C(O)=O)c(O)c1 InChI=1/C7H5BrO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12) 5_fluorouracil 25.1 No precipitation detected. Kinetic solubility greater than 1180000 mM Fc1c(=O)[nH]c(=O)[nH]c1 InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) acetaminophen 25.07 4 0.244024 86329.6 7016.34 161744 6983 O=C(Nc1ccc(cc1)O)C InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) acetazolamide 24.45 9 0.242023 3671.3 76.54 6098 3836 S(=O)(=O)(N)c1sc(NC(=O)C)nn1 InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) alprenolol 25.59 2 0.160396 2321.89 41.6769 5079 46.81 CC(C)NCC(O)COc1ccccc1CC=C InChI=1/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m1/s1 amantadine 25.57 3 0.272664 14007.5 1181.13 17333 3954 C1C2CC3CC(CC1C3)(N)C2 InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10- amiodarone 25.03 9 Co-solvent technique used. The resulting S0 at 0% MeOH is 0.0067 mM (Plot shown below) C(=O)(c1cc(c(c(I)c1)OCCN(CC)CC)I)c1c(oc2c1cccc2)CCCC InChI=1/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 amitryptyline 25.13 3 0.156481 28.2093 2.89595 29.5 3.242 CN(C)CC\C=C1\c2ccccc2CCc2ccccc12 InChI=1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 amodiaquine 25.56 7 0.168475 1.61562 0.436749 24.01 5.548 c1(c(CN(CC)CC)cc(cc1)Nc1ccnc2c1ccc(c2)Cl)O InChI=1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) aspirin 25.17 Ester hydrolysis occurred while the experiments were running, so no reliable solubility can be calculated O=C(O)c1ccccc1OC(C)=O InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) atropine 24.66 5 0.199966 9942.05 459.867 12373 4388 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1 azathioprine 24.89 5 0.159376 619.662 15.5596 6668 1600 S(c1n(cnc1N(=O)=O)C)c1ncnc2nc[nH]c12 InChI=1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) benzylimidazole 25.03 4 0.257209 5524.32 1097.65 48472 8128 n1(Cc2ccccc2)cncc1 InChI=1/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2 bromogramine 25.05 3 0.151414 88.0647 6.30441 391.5 89.35 Brc1cc2c(CN(C)C)c[nH]c2cc1 InChI=1/C11H13BrN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3 bupivacaine 25.13 2 0.190369 596.827 32.6167 1969 71.26 CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C InChI=1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1 carprofen 25.03 5 0.155863 20.0337 2.88887 49.58 12.93 CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1 carvedilol 25.39 1 0.156213 55.5 ----------- 63.3 ---------- COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 cephalothin 25.66 2 0.206289 1153.54 2.50849 5624 608.2 C1(=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(N12)=O)C(O)=O InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1 chlorpheniramine 24.94 2 0.191078 2154.31 149.751 2505 82.61 C([C@H](c1ccccn1)c1ccc(cc1)Cl)CN(C)C InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1 chlorpromazine 24.78 3 0.161714 8.50348 0.146398 8.885 0.8091 c1c(Cl)ccc2Sc3ccccc3N(CCCN(C)C)c12 InChI=1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 chlorpropamide 24.94 4 0.156213 564.456 10.3631 1710 439.8 Clc1ccc(S(=O)(NC(=O)NCCC)=O)cc1 InChI=1/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14) chlorprothixene_form_I 25.48 9 0.153915 0.177964 0.00812546 1.554 0.1589 CN(C)CC\C=C1\c2ccccc2Sc2ccc(cc12)Cl InChI=1/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- chlorprothixene_form_II 26.11 9 0.153385 1.36105 0.12461 1.562 0.1519 CN(C)CC\C=C1\c2ccccc2Sc2ccc(cc12)Cl InChI=1/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- chlorzoxazone 25.11 9 0.17089 2205.23 382.491 5210 1821 c1cc2c(cc1Cl)[nH]c(=O)o2 InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) cimetidine 24.74 5 0.209947 20340.2 483.526 86342 2445 Cc1c(nc[nH]1)CSCCN\C(=N\C)NC#N InChI=1/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) ciprofloxacin 24.97 3 0.174278 253.219 27.0349 2226 1237 O=C(c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)c2)c1=O)O InChI=1/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) danofloxacin 25.11 1 0.177023 1260 ----------- 1935 ----------- C[N@]1C[C@@H]2C[C@H]1CN2c1c(cc2c(n(cc(C(=O)O)c2=O)C2CC2)c1)F InChI=1/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1 deprenyl 25.1 4 0.1686 3072.66 128.473 3207 99.55 C[C@H](CC1=CC=CC=C1)N(C)CC#C InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 desipramine 25.14 3 0.157332 235.682 8.24164 255.2 4.995 N1(c2c(CCc3ccccc13)cccc2)CCCNC InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 diazoxide 24.85 4 0.171087 434.438 23.2077 2289 428.8 Clc1cc2S(=O)(=O)N=C(Nc2cc1)C InChI=1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) diclofenac 25.08 21 0.158862 3.49648 0.0608494 148.4 40.36 c1(c(Nc2c(cccc2Cl)Cl)cccc1)CC(=O)O InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) difloxacin 24.79 2 0.184326 251.311 1.96352 820 9.745 CN1CCN(CC1)c1c(cc2c(n(cc(C(=O)O)c2=O)c2ccc(cc2)F)c1)F InChI=1/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) diltiazem 26.16 2 0.152174 693.647 44.9338 881.6 50.39 O=C1[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2ccccc2N1CCN(C)C InChI=1/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 diphenydramine 25.79 2 0.157371 1133.31 28.3267 1241 128 CN(C)CCOC(c1ccccc1)c1ccccc1 InChI=1/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 diphenylhydantoin 24.89 7 0.173428 139.293 15.6883 477.2 234 O=C1NC(=O)NC1(c1ccccc1)c1ccccc1 InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) enrofloxacin 25.1 7 0.196334 659.005 81.8201 5054 1122 CCN1CCN(CC1)c1c(cc2c(n(cc(C(=O)O)c2=O)C2CC2)c1)F InChI=1/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) famotidine 25.01 2 0.169198 2255.02 47.4681 18007 1253 N\C(CCSCc1csc(\N=C(\N)N)n1)=N\S(=O)(N)=O InChI=1/C8H17N7O2RnS2/c9-6(15-18(12,16)17)1-2-19-3-5-4-20-8(13-5)14-7(10)11/h4,16-17H,1-3,12H2,(H2,9,15)(H4,10,11,13,14) fenoprofen 24.91 10 0.161863 200.349 30.3899 270.1 28.37 CC(C(O)=O)c1cccc(Oc2ccccc2)c1 InChI=1/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1 flufenamic_acid 25.77 2 0.15871 4.41611 0.0773372 45.22 0.6388 C(c1c(Nc2cc(ccc2)C(F)(F)F)cccc1)(=O)O InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) flumequine 24.9 5 0.154888 185.101 12.488 675.9 106.5 CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O InChI=1/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1 flurbiprofen 25.76 2 0.158737 70.5019 0.364231 207.2 132.7 CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1 InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1 glipizide 25.11 7 0.156918 3.2497 0.0910179 94.07 64.09 O=C(NC1CCCCC1)NS(=O)(c1ccc(CCNC(c2cnc(cn2)C)=O)cc1)=O InChI=1/C21H29N5O4Rn/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17,29-30H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) guanine 24.88 10 0.16507 37.382 8.95298 673.1 204.3 [nH]1cnc2nc(N)[nH]c(=O)c12 InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) hexobarbital 24.89 8 0.183136 2122.94 108.811 5982 1062 CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 InChI=1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m1/s1 hydroflumethiazide 24.85 9 0.181974 1080.1 301.671 8333 5221 S1(=O)(=O)NCNc2c1cc(S(=O)(N)=O)c(c2)C(F)(F)F InChI=1/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) 5_hydroxybenzoic_acid 25.38 2 0.21772 34323.2 672.523 52775 1554 C(c1ccc(cc1)O)(=O)O InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) ibuprofen 24.94 16 0.161012 254.455 15.832 947.5 58.79 CC(C)Cc1ccc(cc1)C(C)C(O)=O InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 levofloxacin 25.09 No precipitation detected. Kinetic solubility greater than 140000 mM O=C(c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c1=O)c23)O InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 lomefloxacin 25.18 1 0.234 4647 ----------- 55550 ----------- CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 InChI=1/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/t9-/m0/s1 loperamide 24.88 10 Co-solvent technique used. The resulting S0 at 0% MeOH is 0.08427 mM (Plot shown below) CN(C)C(=O)C(CCN1CCC(CC1)(c1ccc(cc1)Cl)O)(c1ccccc1)c1ccccc1 InChI=1/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 l-proline 24.95 No precipitation detected. Kinetic solubility greater than 535000 mM C([C@H]1NCCC1)(=O)O InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 maprotiline 25.03 2 0.15616 20.3495 0.871933 747 585.4 N(C)CCCC12c3c(C(c4ccccc14)CC2)cccc3 InChI=1/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/t15-,20+ meclizine 24.37 7 Co-solvent technique used. The resulting S0 at 0% MDM is 0.322 mM (Plot shown below) Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1 InChI=1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/t25-/m0/s1 mefenamic_acid 25.11 2 0.1536 0.183299 0.00119501 0.5959 0.07178 C(c1c(Nc2c(c(ccc2)C)C)cccc1)(=O)O InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) metoclopramide 24.58 9 0.15717 271.981 15.6341 1193 282.2 CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Cl InChI=1/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) metronidazole 24.94 5 0.213369 60058.7 1521.74 92832 7930 OCCn1c(ncc1N(=O)=O)C InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 miconazole 24.79 5 0.151898 8.53676 0.316198 27.14 11.67 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m1/s1 nalidixic_acid 24.94 5 0.152515 245.393 5.30714 526.1 76.64 CCn1cc(c(=O)c2ccc(nc12)C)C(=O)O InChI=1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) naloxone 24.63 5 0.185465 1265.36 89.5956 6366 653.1 O[C@]1([C@H](N(CC=C)CC2)C3)[C@@]42C5=C3C=CC(O)=C5O[C@H]4C(CC1)=O InChI=1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 naproxen 25.13 3 0.158009 31.9125 0.474116 85.56 14.44 O=C(O)[C@@H](C)c1ccc2cc(ccc2c1)OC InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 niflumic_acid 25.08 5 0.153651 26.3681 5.48824 159.3 68.23 C(c1cccnc1Nc1cc(ccc1)C(F)(F)F)(=O)O InChI=1/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) nitrofurantoin 24.77 6 0.163069 577.432 27.3512 1655 486.5 O=C1NC(CN1\N=C\c1ccc(N(=O)=O)o1)=O InChI=1/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3- norfloxacin 25.17 1 0.222035 1752 ----------- 10640 ----------- CCn1cc(c(=O)c2cc(c(cc12)N1CCNCC1)F)C(=O)O InChI=1/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) nortriptiline 24.92 3 0.154624 96.1989 4.82375 101.7 1.929 N(CC\C=C1\c2c(CCc3c1cccc3)cccc2)C InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 ofloxacin 25.17 3 0.208864 54262.5 560 80000 10000 CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1 orbifloxacin 25.09 No precipitation detected. Kinetic solubility greater than 26800 mM C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(F)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1 InChI=1/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ oxytetracycline 25.06 3 0.193238 816.361 175.686 19770 2543 OC1=C(C(O)=C(C([C@@](C(C(C(N)=O)=C(O)[C@H]2N(C)C)=O)(O)[C@@]2([H])[C@H]3O)=O)[C@@]3([H])[C@@]4(O)C)C4=CC=C1 InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22-/m1/s1 papaverine 25.19 6 0.157911 135.773 11.9886 2553 225.7 c1(nccc2cc(c(OC)cc12)OC)Cc1cc(c(cc1)OC)OC InChI=1/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 penG (benzylpenicillin) 24.93 b-lactam hydrolysis occurred while the experiments were running, so no reliable solubility can be calculated CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+/m0/s1 phenantroline 25.02 1 0.28 24100 ----------- 112000 ----------- c12c(ccc3cccnc13)cccn2 InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H phenazopyridine 24.9 5 0.155577 64.0651 2.42546 400 70 c1ccc(cc1)\N=N\c1c(nc(cc1)N)N InChI=1/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+ phenobarbital 25.04 9 0.191433 5087.23 275.762 10274 2455 C1(NC(C(c2ccccc2)(C(=O)N1)CC)=O)=O InChI=1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) phenylbutazone 26.16 2 0.152777 40.6647 0.0441385 161.6 7.403 N1(N(c2ccccc2)C(C(CCCC)C1=O)=O)c1ccccc1 InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 phthalic_acid_form_I 25.1 7 0.280791 32158.4 2311.89 52659 17955 C(c1c(C(=O)O)cccc1)(=O)O InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) phthalic_acid_form_II 24.86 7 0.261149 24823.5 864.304 52659 17955 C(c1c(C(=O)O)cccc1)(=O)O InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) pindolol 25.58 2 0.160697 162.89 3.87 1933 1296 CC(C)NCC(O)COc1cccc2[nH]ccc12 InChI=1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1 piroxicam 25.03 3 0.15347 15.7828 0.545686 590.5 109.3 S1(=O)(=O)N(C)C(=C(c2ccccc12)O)C(Nc1ccccn1)=O InChI=1/C15H15N3O4Rn/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19,21-22H,1H3,(H,16,17,20) procainamide 24.87 No precipitation detected. Kinetic solubility greater than 43800 mM Nc1ccc(C(NCCN(CC)CC)=O)cc1 InChI=1/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) procaine 25.19 3 0.192001 19094 820.572 19787 410.1 Nc1ccc(C(OCCN(CC)CC)=O)cc1 InChI=1/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3 propranolol 25.52 3 0.160033 320.772 16.0016 1127 268.6 CC(C)NCC(O)COc1cccc2ccccc12 InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1 quinine 24.98 2 0.164556 1635.1 36.3736 1446 85.92 [H]C1(CN2CCC1C[C@@]2([H])[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2)C=C InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m1/s1 ranitidine 24.99 2 0.218043 3156.04 502.563 52200 0 S(Cc1oc(CN(C)C)cc1)CCN\C(NC)=C\N(=O)=O InChI=1/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ sarafloxacin 24.84 2 0.182198 735.587 59.0626 2051 208.2 C1CN(CCN1)c1c(cc2c(n(cc(C(=O)O)c2=O)c2ccc(cc2)F)c1)F InChI=1/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) sertraline 24.94 Co-solvent technique used. The resulting S0 at 0% MeOH is 14.8 mM (Plot shown below) CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 InChI=1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m1/s1 sparfloxacin 25.11 3 0.185745 425.472 34.7113 14199 1726 C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C2=C(C(=O)C(=CN2C2CC2)C(O)=O)C(N)=C1F InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ sulfacetamide 25.02 8 0.210577 30204 240.063 46582 6670 C(=O)(NS(=O)(c1ccc(cc1)N)=O)C InChI=1/C8H12N2O3Rn/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5,12-13H,9H2,1H3,(H,10,11) sulfamethazine 25.15 5 0.166127 1851.55 23.1153 23727 10516 S(=O)(=O)(Nc1nc(C)cc(n1)C)c1ccc(N)cc1 InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) sulfasalazine 24.69 8 0.162673 0.726312 0.0419115 34.22 2.35 C(=O)(O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(Nc1ccccn1)=O InChI=1/C18H16N4O5Rn/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23,26-27H,(H,19,22)(H,24,25)/b21-20+ sulfathiazole 25.59 2 0.198869 2045.72 176.579 2400 477.3 Nc1ccc(cc1)S(=O)(Nc1nccs1)=O InChI=1/C9H11N3O2RnS/c10-7-1-3-8(4-2-7)15(13,14)12-9-11-5-6-16-9/h1-6,13-14H,10H2,(H,11,12) sulindac_form_I 24.84 20 0.160486 210.015 23.1367 231.5 26.48 CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c1ccc(cc1)S(C)=O InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1 sulindac_form_II 24.83 19 0.15972 31.9025 4.12412 234.7 29.93 CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c1ccc(cc1)S(C)=O InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1 tetracaine 25.93 2 0.158034 975.128 21.571 1071 24.36 C(c1ccc(cc1)NCCCC)(=O)OCCN(C)C InChI=1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 tetracycline 25.08 8 0.188221 1185.68 190.247 25389 7714 OC1=C(C(C2=C(O)[C@@](C(C(C(N)=O)=C(O)[C@H]3N(C)C)=O)(O)[C@@]3([H])C[C@]2([H])[C@@]4(O)C)=O)C4=CC=C1 InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1 thymol 24.98 3 0.173398 6520.2 38.3495 9000 141 c1(cc(ccc1C(C)C)C)O InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 tolmetin 24.97 12 0.158806 80.9303 4.00252 395.3 94.64 Cc1ccc(cc1)C(=O)c1ccc(CC(=O)O)n1C InChI=1/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) trichloromethiazide_form_I 25.66 3 0.163679 660.645 17.5235 4530 2054 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl InChI=1/C8H12Cl3N3O4Rn2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-18H,12H2/t8-/m0/s1 trichloromethiazide_form_II 25.67 3 0.16193 295.843 0 4530 2054 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl InChI=1/C8H12Cl3N3O4Rn2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-18H,12H2/t8-/m0/s1 trimethoprim 25.02 6 0.162422 1119.25 96.4116 5841 2175 c1(nc(c(cn1)Cc1cc(c(c(OC)c1)OC)OC)N)N InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) trimipramine 25.14 3 0.163942 16.2552 2.99725 17.3 2.136 CC(CN(C)C)CN1c2ccccc2CCc2ccccc12 InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/t16-/m1/s1 tryptamine 25.42 3 0.241194 506.279 134.019 20650 6415 NCCc1c[nH]c2ccccc12 InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 verapamil 24.94 3 0.153418 105.743 3.7533 104.7 3.115 COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 warfarin 25.04 5 0.155605 16.455 0.293028 407.9 19.1 CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1