10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:327
Name:Ethinylestradiol
Description:
Labels:
CAS:57-63-6
InChi Code:InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.67

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.3

experimental value

-4.53

Eq.1: General solubility equation (Test set to verify GSE)

Links to External Resources