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_4 | |
|---|---|---|
| Name: | 2-(4-phenyl-1,3-thiazol-2-yl)ethanamine | |
| Description: | Compound identifier in the article was Y-G19 | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -1.3 |
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. |
| -0.24 |
Eq.6: Model with PSA and ClogP (DEC-I) (Test set 1) |
| -0.17 |
Eq.7: Model with PSA and MlogP (DEC-II) (Test set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID80363509 | US EPA CompTox Dashboard |