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: | 182 | |
|---|---|---|
| Name: | I-4 | |
| Description: | Systematic name: 4-[[1-(3-iodo-2-propenyl)-4-piperidinyl]methoxy]-benzonitrile | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+ |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 1.13 |
experimental value |
| 0.588 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.5517 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |