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:307
Name:BBCPD13
Description:Systematic name: 3-Nitro-N-(2-((2-pyridinylmethyl)sulfanyl)ethyl)-1H-pyrrol-2-amine
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.66

experimental value

-0.763

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

-0.7489

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