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: | Tab2_7 | |
|---|---|---|
| Name: | ropinirole | |
| Description: | Compound identifier in the article was SKF101468. This compound has in the article probably wrong prediction value (Eq.6). | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19) |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| 0.25 |
Abraham, M.; Chadha, H.; Mitchell, R. Hydrogen-bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients. Drug Des. Discovery 1995, 13, 123—131. |
| -0.11 |
Eq.6: Model with PSA and ClogP (DEC-I) (Test set 1) |
| -0.06 |
Eq.7: Model with PSA and MlogP (DEC-II) (Test set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8045195 | US EPA CompTox Dashboard |