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: | 321 | |
|---|---|---|
| Name: | BBCPD24 | |
| Description: | Systematic name: N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-1,3-thiazol-2-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.44 |
experimental value |
| 0.353 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.3419 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |