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: | tr18 | |
|---|---|---|
| Name: | ibuprofen | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/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) |
Properties
logS0: Intrinsic aqueous solubility as logS0 [mol/L]
| Value | Source or prediction |
|---|---|
| -3.62 |
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. https://doi.org/10.1021/ci049909h |
| -3.47 |
Eq8: Model for drugs or drug precursors (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020732 | US EPA CompTox Dashboard |