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: | 135 | |
|---|---|---|
| Name: | BMSP | |
| Description: | Systematic name: 1-(4-bromophenyl)-3-methyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H27BrFN3O2/c1-27-17-29(21-10-6-19(25)7-11-21)24(23(27)31)12-15-28(16-13-24)14-2-3-22(30)18-4-8-20(26)9-5-18/h4-11H,2-3,12-17H2,1H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.55 |
experimental value |
| -0.209 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.2078 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |