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:163
Name:Diphenhydramine
Description:
Labels:Plasma, in_vivo
CAS:
InChi Code:InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
1.26

experimental value

0.749

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

0.7228

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

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