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:236
Name:Procaine
Description:
Labels:Plasma, in_vivo
CAS:
InChi Code:InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.05

experimental value

0.143

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

0.1609

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

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