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:274
Name:Pregnenolone
Description:
Labels:
CAS:145-13-1
InChi Code:InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
4.22

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.65

experimental value

-5.21

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

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