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: | 136 | |
|---|---|---|
| Name: | BPSP | |
| Description: | Systematic name: 1-(4-bromophenyl)-3-propyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C26H31BrFN3O2/c1-2-15-30-19-31(23-11-7-21(27)8-12-23)26(25(30)33)13-17-29(18-14-26)16-3-4-24(32)20-5-9-22(28)10-6-20/h5-12H,2-4,13-19H2,1H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.01 |
experimental value |
| -0.023 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.0247 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |