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:361
Name:Fluoromethalone
Description:
Labels:
CAS:426-13-1
InChi Code:InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.1

experimental value

-4.28

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

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