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: | et8 | |
|---|---|---|
| Name: | fluconazole | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 |
Properties
logS0: Intrinsic aqueous solubility as logS0 [mol/L]
| Value | Source or prediction |
|---|---|
| -1.8 |
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 |
| -1.9 |
Eq8: Model for drugs or drug precursors (External validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020627 | US EPA CompTox Dashboard |