10967/132 - QDB Compounds

QsarDB Repository

Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

Compound

ID:204
Name:Morphine
Description:
Labels:Plasma, in_vivo
CAS:
InChi Code:InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.65

experimental value

-0.369

Eq2: Model for drug-like chemicals, in vivo (Training set)

-0.3596

Eq5: Model for all chemicals, in vivo and in vitro (Training set)