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:108
Name:4-Iodo-N1,​N3-​bis(1-​methylpropyl)​-1,​3-benzenediamine
Description:Original name: 4-iodo-N,N'-isopropyl-m-xylenediamine (was not resolvable in: http://cactus.nci.nih.gov/chemical/structure)
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C14H23IN2/c1-5-10(3)16-12-7-8-13(15)14(9-12)17-11(4)6-2/h7-11,16-17H,5-6H2,1-4H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.64

experimental value

0.734

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

0.7028

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