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:117
Name:AFE
Description:SciFinder: 2-[[2-Amino-4-(2-fluoroethyl)phenyl]thio]-N,N-dimethylbenzenamine
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C16H19FN2S/c1-19(2)14-5-3-4-6-16(14)20-15-8-7-12(9-10-17)11-13(15)18/h3-8,11H,9-10,18H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.55

experimental value

0.424

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

0.3937

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