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: | 212 | |
|---|---|---|
| Name: | Org30526 | |
| Description: | Systematic name: 5-chloro-2,3,3a,12b-tetrahydro-1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.39 |
experimental value |
| 0.662 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.6156 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |