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:175
Name:Fluoxetine
Description:
Labels:Plasma, in_vivo
CAS:
InChi Code:InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.36

experimental value

0.708

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

0.6994

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

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