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: | 11 | |
|---|---|---|
| Name: | Heptane | |
| Description: | ||
| Labels: | Blood, in_vitro | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.44 |
experimental value |
| 0.7348 |
Eq4: Model for VOCs, in vitro (Training set) |
| 0.7778 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024127 | US EPA CompTox Dashboard |