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:295
Name:Triptanol
Description:Alternative name from original table: (amitriptyline)
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.89

experimental value

0.811

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

0.7624

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

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