Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.
Compound
| ID: | Tab1_34 | |
|---|---|---|
| Name: | 3-methylhexane | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| 0.9 |
Lombardo, F.; Blake, J. F.; Curatolo, W. J. Computation of Brain−Blood Partitioning of Organic Solutes via Free Energy Calculations. J. Med. Chem. 1996, 39, 4750–4755. https://doi.org/10.1021/jm960163r |
| 0.79 |
Eq.6: Model with PSA and ClogP (DEC-I) (Training set) |
| 0.8 |
Eq.7: Model with PSA and MlogP (DEC-II) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3044334 | US EPA CompTox Dashboard |