10967/148 - QDB Compounds

QsarDB Repository

Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.

60 compounds | Property logS0: Intrinsic aqueous solubility as logS0 [mol/L]

IDNamelogS0RefDetails
tr1acetaminophen i-1.02[1]View
tr2acetanilide i-1.4[2]View
tr3adenosine i-1.73[2]View
tr4alclofenac i-3.13[3]View
tr5allopurinol i-2.26[3]View
tr6alprazolam i-3.6[3]View
tr74-aminosalicylic acid i-1.96[2]View
tr8benzamide i-0.95[2]View
tr9benzocaine i-2.41[1]View
tr10benzoic acid i-1.58[3]View
tr11chlorprothixene i-6.75[1]View
tr12chlorzoxazone i-2.59[1]View
tr13cimetidine i-1.69[1]View
tr14clozapine i-3.24[1]View
tr15cocaine i-2.25[3]View
tr16diclofenac i-5.34[1]View
tr17flufenamic acid i-5.33[1]View
tr18ibuprofen i-3.62[3]View
tr19indoprofen i-4.82[3]View
tr20mefenamic acid i-6.35[1]View
tr21metoclopramide i-3.58[1]View
tr22naphthalene i-3.61[2]View
tr231-naphthol i-1.96[1]View
tr24naproxen i-4.15[1]View
tr25nicotinic acid i-0.85[2]View
tr26nitrofurantoin i-3.26[1]View
tr27papaverine i-4.34[1]View
tr28phenobarbital i-2.28[1]View
tr29phthalic acid i-1.47[1]View
tr30propanolol i-3.49[1]View
tr31pyrazinamide i-0.91[2]View
tr32pyrimethamine i-4.11[1]View
tr33salicylic acid i-1.94[1]View
tr34trimethoprim i-2.9[1]View
et14-aminobenzoic acid i-1.37[2]View
et2corticosterone i-3.24[3]View
et3danthron i-5.19[2]View
et4dapsone i-3.09[2]View
et5diazepam i-3.75[3]View
et6diphenylhydantoin i-3.86[1]View
et7estrone i-3.95[2]View
et8fluconazole i-1.8[3]View
et9hydrochlorothiazide i-2.68[1]View
et10hydroflumethiazide i-2.98[1]View
et11isoproturon i-3.47[2]View
et12oxytetracycline i-3.1[1]View
et13piroxicam i-4.8[1]View
et14primidone i-2.64[2]View
et15pteridine i0.02[1]View
et16pyrene i-6.18[2]View
et17sparfloxacin i-3.37[1]View
et18sulfadiazine i-3.53[2]View
et19sulfamerazine i-3.12[1]View
et20sulfamethazine i-2.73[1]View
et21sulfamethoxazole i-2.7[2]View
et22sulfanilamide i-1.36[2]View
et23tolbutamide i-3.47[1]View
et241,3,5-trichlorobenzene i-4.44[2]View
et25triphenylene i-6.73[2]View
et26uracil i-1.49[3]View

Bibliography

  1. Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Molecular Pharmaceutics 2008, 5, 266-279. http://dx.doi.org/10.1021/mp7000878

  2. Rytting, E.; Lentz, K. A.; Chen, X.-Q.; Qian, F.; Venkatesh, S. Aqueous and cosolvent solubility data for drug-like organic compounds. The AAPS Journal 2005, 7, E78-E105. http://dx.doi.org/10.1208/aapsj070110

  3. Bergstrom, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules. Journal of Chemical Information and Modeling 2004, 44, 1477-1488. http://dx.doi.org/10.1021/ci049909h