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:258
Name:SKB17
Description:Systematic name: 3-​nitro-​4-​(phenylmethyl)​-​N-​[2-​[(2-​pyridinylmethyl)​thio]​ethyl]​-1H-​Pyrrol-​2-​amine
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C19H20N4O2S/c24-23(25)18-16(12-15-6-2-1-3-7-15)13-22-19(18)21-10-11-26-14-17-8-4-5-9-20-17/h1-9,13,21-22H,10-12,14H2

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.12

experimental value

-0.236

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

-0.2449

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