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:316
Name:BBCPD19
Description:Systematic name: N-(3-(4-((Dimethylamino)methyl)-2-pyridinyl)phenyl)-3-nitro-1H-pyrrol-2-amine
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C18H19N5O2/c1-22(2)12-13-6-8-19-16(10-13)14-4-3-5-15(11-14)21-18-17(23(24)25)7-9-20-18/h3-11,20-21H,12H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.28

experimental value

-0.832

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

-0.8191

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