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:998
Name:4(3H)-Pyrimidone
Description:Name was changed. Original name was: 4(3H)-pyridone
Labels:
CAS:51953-17-4
InChi Code:InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
-1.38

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
0.59

experimental value

0.4

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