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.
Compound
| ID: | tr10 | |
|---|---|---|
| Name: | benzoic acid | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
Properties
logS0: Intrinsic aqueous solubility as logS0 [mol/L]
| Value | Source or prediction |
|---|---|
| -1.58 |
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 |
| -2.05 |
Eq8: Model for drugs or drug precursors (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6020143 | US EPA CompTox Dashboard |