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:621
Name:Prostaglandin E2
Description:
Labels:
CAS:363-24-6
InChi Code:InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.82

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.47

experimental value

-1.93

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

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