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:778
Name:Codeine
Description:
Labels:
CAS:76-57-3
InChi Code:InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.14

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-1.52

experimental value

-1.78

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

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