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: | Tab3_3 | |
|---|---|---|
| Name: | 6H-imidazo[1,5-a][1,4]benzodiazepin-6-one, 7-chloro-4,5-dihydro-5-methyl-3-[5-(1-methylethyl)-1,2,4-oxadiazol-3-yl]- | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -0.3 |
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 |
| -0.7 |
Eq.6: Model with PSA and ClogP (DEC-I) (Test set 2) |
| -0.38 |
Eq.7: Model with PSA and MlogP (DEC-II) (Test set 2) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40153589 | US EPA CompTox Dashboard |