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: | 137 | |
|---|---|---|
| Name: | Bretazenil | |
| Description: | Name and SMILES did not match. SMILES has been changed (hint: position of Br). | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8- |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.09 |
experimental value |
| -0.008 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.0146 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |