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: | 318 | |
|---|---|---|
| Name: | BBCPD21 | |
| Description: | Systematic name: N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)benzamide | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.24 |
experimental value |
| -0.001 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.0004 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |