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_3 | |
|---|---|---|
| Name: | 2-thiazoleethanamine | |
| Description: | Compound identifier in the article was Y-G16 | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -0.42 |
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. |
| -0.59 |
Eq.6: Model with PSA and ClogP (DEC-I) (Test set 1) |
| -0.55 |
Eq.7: Model with PSA and MlogP (DEC-II) (Test set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID60171583 | US EPA CompTox Dashboard |