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_6 | |
|---|---|---|
| Name: | 4-[2-(Dipropylamino)ethyl]-7-hydroxy-1,3-dihydro-2H-indol-2-one | |
| Description: | Compound identifier in the article was SKF89124. This compound has in the article probably wrong prediction value (Eq.6). | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20) |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -0.43 |
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. |
| -0.56 |
Eq.6: Model with PSA and ClogP (DEC-I) (Test set 1) |
| -0.4 |
Eq.7: Model with PSA and MlogP (DEC-II) (Test set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID60231232 | US EPA CompTox Dashboard |