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:314
Name:BBCPD60
Description:Systematic name: 4-Benzyl-N-(2-(((5-((dimethylamino)methyl]-2-furyl)methyl)sulfanyl)ethyl)-3-nitro-1H-pyrrol-2-amine. SMILES did not match name, SMILES changed (SciFinder name: BBCPD 60)
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.73

experimental value

-0.502

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

-0.4939

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