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: | 103 | |
|---|---|---|
| Name: | 1-(4-Iodophenyl)-4-(1-methylpropyl)piperazine | |
| Description: | Name and SMILES from the article did not match. The name has been changed. (Before: 1-isobutyl-4-(4-iodophenyl)piperazine) | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H21IN2/c1-3-12(2)16-8-10-17(11-9-16)14-6-4-13(15)5-7-14/h4-7,12H,3,8-11H2,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 1.38 |
experimental value |
| 0.804 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.7723 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |