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: | et7 | |
|---|---|---|
| Name: | estrone | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility as logS0 [mol/L]
| Value | Source or prediction |
|---|---|
| -3.95 |
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. https://doi.org/10.1208/aapsj070110 |
| -4.88 |
Eq8: Model for drugs or drug precursors (External validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4022367 | US EPA CompTox Dashboard |