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: | 254 | |
|---|---|---|
| Name: | Saquinavir | |
| Description: | Alternative name from original table: (invirase) | |
| Labels: | Plasma, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -1.03 |
experimental value |
| -1.256 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -1.2090 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |