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: | 265 | |
|---|---|---|
| Name: | SKB25 | |
| Description: | Systematic name: (4-Benzyl-3-nitro-1H-pyrrol-2-yl)-[2-(5-dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-amine | |
| 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 |
| -0.157 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.1513 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |