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_4 | |
|---|---|---|
| Name: | 7-Chloro-4,5-dihydro-3-[5-(1-hydroxy-1-methylethyl)-1,2,4-oxadiazol-3-yl]-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3 |
Properties
logBB: The ratio of brain−blood partitioning as logBB
| Value | Source or prediction |
|---|---|
| -1.34 |
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 |
| -1.26 |
Eq.6: Model with PSA and ClogP (DEC-I) (Test set 2) |
| -0.83 |
Eq.7: Model with PSA and MlogP (DEC-II) (Test set 2) |