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: | 215 | |
|---|---|---|
| Name: | Asenapine | |
| Description: | Systematic name: 5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole (Org5222 -Asenapine maleate) Name changed to match SMILES. | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 1.03 |
experimental value |
| 0.636 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.5922 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |