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: | 314 | |
|---|---|---|
| Name: | BBCPD60 | |
| Description: | Systematic name: 4-Benzyl-N-(2-(((5-((dimethylamino)methyl]-2-furyl)methyl)sulfanyl)ethyl)-3-nitro-1H-pyrrol-2-amine. SMILES did not match name, SMILES changed (SciFinder name: BBCPD 60) | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.73 |
experimental value |
| -0.502 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.4939 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |