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:126
Name:Antipyrine
Description:
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.10

experimental value

-0.261

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

-0.2517

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

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