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:140
Name:Caffeine
Description:Alternative name from original table: (1,3,7-Trimethylxanthine)
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.06

experimental value

-0.198

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

-0.2004

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

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