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: | 131 | |
|---|---|---|
| Name: | BESP | |
| Description: | Systematic name: 1-(4-bromophenyl)-3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H29BrFN3O2/c1-2-29-18-30(22-11-7-20(26)8-12-22)25(24(29)32)13-16-28(17-14-25)15-3-4-23(31)19-5-9-21(27)10-6-19/h5-12H,2-4,13-18H2,1H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.43 |
experimental value |
| -0.113 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.1135 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |