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:536
Name:Ethirimol
Description:
Labels:
CAS:23947-60-6
InChi Code:InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.2

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.02

experimental value

-3.24

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

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