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:152
Name:Cotinine
Description:
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.32

experimental value

-0.180

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

-0.1638

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