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
| Value | Source 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) |