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:169
Name:Fentanyl
Description:
Labels:Plasma, in_vivo
CAS:
InChi Code:InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.56

experimental value

0.465

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

0.4704

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

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