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.

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]

ValueSource 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. http://dx.doi.org/10.1208/aapsj070110

-4.88

Eq8: Model for drugs or drug precursors (External validation set)

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