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: | 17 | |
|---|---|---|
| Name: | 2-Methyloctane | |
| Description: | SMILES changed to match name. | |
| Labels: | Blood, in_vitro | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.98 |
experimental value |
| 0.9301 |
Eq4: Model for VOCs, in vitro (Training set) |
| 0.9553 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |