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: | 181 | |
|---|---|---|
| Name: | I-1 | |
| Description: | Systematic name: 1-phenyl-3-methyl-8-[4-(5-iodo-3-thienyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H26IN3O2S/c1-24-16-26(18-6-3-2-4-7-18)22(21(24)28)9-12-25(13-10-22)11-5-8-19(27)17-14-20(23)29-15-17/h2-4,6-7,14-15H,5,8-13,16H2,1H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| -0.25 |
experimental value |
| -0.083 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| -0.0985 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |