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:255
Name:Estradiol
Description:
Labels:
CAS:50-28-2
InChi Code:InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.86

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.85

experimental value

-4.76

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

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