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: | 158 | |
|---|---|---|
| Name: | Desmethyldiazepam | |
| Description: | Name and SMILES did not match. SMILES changed (hint: position of Cl). | |
| Labels: | Serum, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.50 |
experimental value |
| 0.292 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.2586 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2049000 | US EPA CompTox Dashboard |