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:289
Name:Tibolone
Description:
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.40

experimental value

0.086

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

0.0715

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