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:379
Name:Terbutryne
Description:
Labels:
CAS:886-50-0
InChi Code:InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
3.38

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4

experimental value

-3.67

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

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