Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.

255 compounds | Property logS0: Intrinsic aqueous solubility from single source [log(mol/L)]

ID	Name	logS0	Ref	Details
t1	Amoxicillin	-1.97	[1]	View
t2	Nitrofurantoin	-3.29	[1]	View
t3	Bifonazole	-6.01	[1]	View
t4	Acetaminophen	-1.03	[1]	View
t5	Sulfacetamide	-1.52	[1]	View
t6	Cephalothin	-2.94	[1]	View
t7	Ketoprofen	-3.23	[1]	View
t8	Fenoprofen	-3.7	[1]	View
t9	Carprofen	-4.7	[1]	View
t10	Nadolol	-1.63	[1]	View
t11	Thymol	-2.19	[1]	View
t12	Ibuprofen	-3.97	[1]	View
t13	Fluvastatin	-3.87	[1]	View
t14	Alprenolol	-2.66	[1]	View
t15	Propranolol	-3.49	[1]	View
t16	Atenolol	-1.25	[1]	View
t17	Diethylstilbestrol	-4.43	[1]	View
t18	Mefenamic Acid	-6.54	[1]	View
t19	Paliperidone	-4.31	[1]	View
t20	Meclofenamic Acid	-6.56	[1]	View
t21	Sulfamethazine	-2.73	[1]	View
t22	Meclizine	-6.48	[1]	View
t23	Gliclazide	-4.2	[1]	View
t24	Sulfamerazine	-3.12	[1]	View
t25	Metronidazole	-1.22	[1]	View
t26	Sulfamethizole	-2.78	[1]	View
t27	Phenobarbital	-2.29	[1]	View
t28	Glimepiride	-6.44	[1]	View
t29	Pyrimethamine	-4.11	[1]	View
t30	Acebutolol	-2.68	[1]	View
t31	Phenylbutazone	-4.39	[1]	View
t32	Bupivacaine	-3.08	[1]	View
t33	Tolbutamide	-3.5	[1]	View
t34	Dibucaine	-4.2	[1]	View
t35	Pramoxine	-3.02	[1]	View
t36	Lidocaine	-1.87	[1]	View
t37	Metoclopramide	-3.58	[1]	View
t38	Nalidixic Acid	-3.61	[1]	View
t39	Enrofloxacin	-3.18	[1]	View
t40	Benzocaine	-2.33	[1]	View
t41	Chlorzoxazone	-2.64	[1]	View
t42	Trazodone	-3.19	[1]	View
t43	Oxytetracycline	-3.09	[1]	View
t44	Loperamide	-7.1	[1]	View
t45	Chlorpheniramine	-2.6	[1]	View
t46	Amitriptyline	-4.55	[1]	View
t47	Chlorpromazine	-5.55	[1]	View
t48	Imipramine	-4.15	[1]	View
t49	Orphenadrine	-3.17	[1]	View
t50	Rosiglitazone	-5.22	[1]	View
t51	Sertraline	-4.83	[1]	View
t52	Atropine	-2	[1]	View
t53	Piroxicam	-4.73	[1]	View
t54	Tolmetin	-4.11	[1]	View
t55	Hexobarbital	-2.67	[1]	View
t56	Cyproheptadine	-5	[1]	View
t57	Olanzapine	-4.23	[1]	View
t58	Prochlorperazine	-4.75	[1]	View
t59	Ranitidine	-2.5	[1]	View
t60	Glibenclamide	-6.41	[1]	View
t61	Carvedilol	-4.46	[1]	View
t62	Trimethoprim	-2.95	[1]	View
t63	Verapamil	-4.07	[1]	View
t64	Metoprolol	-1.22	[1]	View
t65	Famotidine	-2.65	[1]	View
t66	Guanine	-4.43	[1]	View
t67	Bendroflumethiazide	-4.19	[1]	View
t68	Hydroflumethiazide	-2.97	[1]	View
t69	Furosemide	-4.18	[1]	View
t70	Trichlormethiazide	-3.38	[1]	View
t71	Phenytoin	-3.86	[1]	View
t72	Flufenamic Acid	-5.35	[1]	View
t73	Salicylic Acid	-1.93	[1]	View
t74	4-hydroxybenzoic acid	-1.46	[1]	View
t75	2-Naphthoic Acid	-3.77	[1]	View
t76	Benzoic Acid	-1.61	[1]	View
t77	2-Phthalic Acid	-1.55	[1]	View
t78	Niflumic Acid	-4.11	[1]	View
t79	4-Iodophenol	-1.72	[1]	View
t80	1-Naphthol	-1.98	[1]	View
t81	Dipyridamole	-5.16	[1]	View
v1	Acetazolamide	-2.44	[1]	View
v5	Aripiprazole	-6.43	[1]	View
v10	Benzthiazide	-4.86	[1]	View
v20	Chlorpropamide	-3.21	[1]	View
v23	Cimetidine	-1.69	[1]	View
v24	Ciprofloxacin	-3.6	[1]	View
v32	Diazoxide	-3.36	[1]	View
v33	Diclofenac	-5.4	[1]	View
v35	Difloxacin	-3.6	[1]	View
v36	Diltiazem	-3.05	[1]	View
v46	Flumequine	-3.8	[1]	View
v47	Flurbiprofen	-4.05	[1]	View
v50	Glipizide	-5.51	[1]	View
v52	Haloperidol	-5.52	[1]	View
v58	Maprotiline	-4.75	[1]	View
v61	Naproxen	-4.41	[1]	View
v66	Norfloxacin	-2.75	[1]	View
v67	Nortriptyline	-3.93	[1]	View
v69	Ofloxacin	-1.27	[1]	View
v72	Papaverine	-4.21	[1]	View
v75	Phenazopyridine	-4.19	[1]	View
v76	Pindolol	-3.64	[1]	View
v80	Probenecid	-4.86	[1]	View
v82	Promethazine	-4.26	[1]	View
v89	Sulfasalazine	-6.21	[1]	View
v90	Sulfathiazole	-2.69	[1]	View
v94	Tetracaine	-3.05	[1]	View
v95	Tetracycline	-3	[1]	View
v99	Warfarin	-4.8	[1]	View
v101	Amantadine	-1.9	[1]	View
v102	Amiodarone	-9.68	[1]	View
v103	Amodiaquine	-5.87	[1]	View
v104	Bisoprolol	-1.46	[1]	View
v107	Chlorprothixene	-6.31	[1]	View
v112	Diflunisal	-4.92	[1]	View
v113	Diphenhydramine	-2.95	[1]	View
v119	Miconazole	-5.38	[1]	View
v122	Pioglitazone	-6.16	[1]	View
v123	Procaine	-1.72	[1]	View
v124	Quinine	-2.8	[1]	View
v131	Terfenadine	-8.4	[1]	View
v132	Thiabendazole	-3.48	[1]	View
sc1	Acetazolamide	-2.38	[2]	View
sc2	Acetylsalicylic Acid	-1.67	[2]	View
sc3	Alclofenac	-4.4	[2]	View
sc4	Ambroxol	-3.87	[2]	View
sc5	Aripiprazole	-6.64	[2]	View
sc6	Atovaquone	-6.07	[2]	View
sc7	Atrazine	-3.69	[2]	View
sc8	Baclofen	-1.78	[2]	View
sc9	Barbital,Buta-	-2.22	[2]	View
sc10	Benzthiazide	-4.84	[2]	View
sc11	Bromazepam	-3.39	[2]	View
sc12	Candesartan cilexetil	-6.79	[2]	View
sc13	Carbamazepine	-3.22	[2]	View
sc14	Carbazole	-5.19	[2]	View
sc15	Carbendazim	-4.56	[2]	View
sc16	Cefmenoxime	-3.27	[2]	View
sc17	Cefprozil	-1.68	[2]	View
sc18	Celecoxib	-5.89	[2]	View
sc19	Cephradine	-1.18	[2]	View
sc20	Chlorpropamide	-3.17	[2]	View
sc21	Deoxycholic Acid	-4.62	[2]	View
sc22	Cilostazol	-4.93	[2]	View
sc23	Cimetidine	-1.52	[2]	View
sc24	Ciprofloxacin	-3.57	[2]	View
sc25	Cisapride	-6.78	[2]	View
sc26	Corticosterone	-3.29	[2]	View
sc27	Cortisone Acetate	-4.22	[2]	View
sc28	Cyclosporine A	-5.03	[2]	View
sc29	Daidzein	-5.23	[2]	View
sc30	Desipramine	-3.83	[2]	View
sc31	Dexamethasone	-3.56	[2]	View
sc32	Diazoxide	-3.43	[2]	View
sc33	Diclofenac	-5.34	[2]	View
sc34	Diflorasone Diacetate	-4.82	[2]	View
sc35	Difloxacin	-3.83	[2]	View
sc36	Diltiazem	-3.02	[2]	View
sc37	Diphenylamine	-3.53	[2]	View
sc38	DOPA,L-	-1.76	[2]	View
sc39	Enalapril	-1.36	[2]	View
sc40	Estradiol,17α-	-5	[2]	View
sc41	Estrone	-5.38	[2]	View
sc42	Ethoxzolamide	-3.76	[2]	View
sc43	Etoposide	-3.6	[2]	View
sc44	Eucalyptol	-1.66	[2]	View
sc45	Fenbufen	-5.18	[2]	View
sc46	Flumequine	-3.9	[2]	View
sc47	Flurbiprofen	-4.34	[2]	View
sc48	Folic Acid	-5.96	[2]	View
sc49	Ganciclovir	-1.78	[2]	View
sc50	Glipizide	-5.61	[2]	View
sc51	Griseofulvin	-4.52	[2]	View
sc52	Haloperidol	-5.71	[2]	View
sc53	Ibrutinib	-4.85	[2]	View
sc54	Indinavir	-4.53	[2]	View
sc55	Indomethacin	-5.48	[2]	View
sc56	Indoprofen	-4.65	[2]	View
sc57	Ketoconazole	-5.47	[2]	View
sc58	Maprotiline	-4.62	[2]	View
sc59	Metolazone	-3.88	[2]	View
sc60	Nabumetone	-4.4	[2]	View
sc61	Naproxen	-4.23	[2]	View
sc62	Nelfinavir	-6.21	[2]	View
sc63	Nevirapine	-3.41	[2]	View
sc64	Nifedipine	-4.71	[2]	View
sc65	Nimesulide	-4.74	[2]	View
sc66	Norfloxacin	-2.88	[2]	View
sc67	Nortriptyline	-3.93	[2]	View
sc68	Noscapine	-4.48	[2]	View
sc69	Ofloxacin	-2.03	[2]	View
sc70	Oxazepam	-4.03	[2]	View
sc71	Oxyphenbutazone	-3.94	[2]	View
sc72	Papaverine	-4.33	[2]	View
sc73	Perphenazine	-4.48	[2]	View
sc74	Phenacetin	-2.3	[2]	View
sc75	Phenazopyridine	-4.02	[2]	View
sc76	Pindolol	-3.75	[2]	View
sc77	Pravastatin	-4.86	[2]	View
sc78	Prednisolone,Methyl-	-3.33	[2]	View
sc79	Primidone	-2.53	[2]	View
sc80	Probenecid	-4.83	[2]	View
sc81	Promazine	-4.45	[2]	View
sc82	Promethazine	-4.38	[2]	View
sc83	Repaglinide	-4.77	[2]	View
sc84	Resveratrol,trans-	-3.75	[2]	View
sc85	Ritonavir	-5.17	[2]	View
sc86	Rofecoxib	-4.61	[2]	View
sc87	Spironolactone	-4.21	[2]	View
sc88	Strychnine	-3.38	[2]	View
sc89	Sulfasalazine	-6.41	[2]	View
sc90	Sulfathiazole	-2.62	[2]	View
sc91	Sulfisomidine	-2.16	[2]	View
sc92	Sulfisoxazole	-3.13	[2]	View
sc93	Sulindac	-4.96	[2]	View
sc94	Tetracaine	-3.11	[2]	View
sc95	Tetracycline	-3.22	[2]	View
sc96	Thiacetazone	-3.5	[2]	View
sc97	Triamcinolone	-3.52	[2]	View
sc98	Triamterene	-4.11	[2]	View
sc99	Warfarin	-4.78	[2]	View
sc100	Xanthine	-3.6	[2]	View
sc101	Amantadine	-2.19	[2]	View
sc102	Amiodarone	-10.4	[2]	View
sc103	Amodiaquine	-5.49	[2]	View
sc104	Bisoprolol	-2.09	[2]	View
sc105	Bromocriptine	-5.5	[2]	View
sc106	Buprenorphine	-6.07	[2]	View
sc107	Chlorprothixene	-5.99	[2]	View
sc108	Clofazimine	-9.05	[2]	View
sc109	Curcumin	-5.36	[2]	View
sc110	Danazol	-6.1	[2]	View
sc111	Didanosine	-1.24	[2]	View
sc112	Diflunisal	-4.99	[2]	View
sc113	Diphenhydramine	-3.21	[2]	View
sc114	Etoxadrol	-1.96	[2]	View
sc115	Ezetimibe	-4.94	[2]	View
sc116	Fentiazac	-5.84	[2]	View
sc117	Iopanoic Acid	-5.49	[2]	View
sc118	Itraconazole	-8.98	[2]	View
sc119	Miconazole	-5.82	[2]	View
sc120	Mifepristone	-5.22	[2]	View
sc121	Omeprazole	-3.7	[2]	View
sc122	Pioglitazone	-6.2	[2]	View
sc123	Procaine	-2.3	[2]	View
sc124	Quinine	-3.06	[2]	View
sc125	Raloxifene	-6.82	[2]	View
sc126	Rifabutin	-4.09	[2]	View
sc127	Saquinavir	-5.92	[2]	View
sc128	Sulfadimethoxine	-3.74	[2]	View
sc129	Tamoxifen	-7.52	[2]	View
sc130	Telmisartan	-6.73	[2]	View
sc131	Terfenadine	-7.74	[2]	View
sc132	Thiabendazole	-3.97	[2]	View

Bibliography

Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. https://doi.org/http://doi.org/10.5599/admet.698
Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. https://doi.org/http://doi.org/10.5599/admet.766

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Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.

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