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: | 264 | |
|---|---|---|
| Name: | SKB24 | |
| Description: | Systematic name: N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H20N4O3S/c1-17(2)9-11-3-4-12(21-11)10-22-8-7-16-14-13(18(19)20)5-6-15-14/h3-6,15-16H,7-10H2,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -1.12 |
experimental value |
| -0.707 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.7010 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |