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:313
Name:BBCPD17
Description:Systematic name: 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 17)
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C14H20N4O3S/c1-17(2)9-11-3-4-12(21-11)10-22-8-7-16-14-13(18(19)20)5-6-15-14/h3-6,15-16H,7-10H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-1.12

experimental value

-0.823

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

-0.7943

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