Table 5. Selected Pharmacological Parameters Estimated for Newly Identified CB1 Ligandsa.
water solubility | cytochrome P450 inhibition | ||||||||||
ID | ZINC ID | ESOL LogS | ESOL Class | GI absorption | BBB permeant | Pgp substrate | CYP1A2 | CYP2C19 | CYP2C9 | CYP2D6 | CYP3A4 |
15 | ZINC000001531664 | –7.17 | poorly soluble | low | no | no | no | no | yes | no | no |
30 | ZINC000217658088 | –6.93 | poorly soluble | low | no | no | no | yes | no | yes | no |
32 | ZINC000824654462 | –5.01 | moderately soluble | high | no | yes | yes | yes | yes | yes | yes |
34 | ZINC000001832514 | –6.63 | poorly soluble | low | no | yes | no | no | no | yes | yes |
38 | ZINC000006040794 | –5.90 | moderately soluble | high | no | Yes | yes | Yes | no | yes | yes |
43 | ZINC000263585252 | –4.99 | moderately soluble | high | no | yes | no | yes | yes | yes | yes |
BBB, blood–brain barrier; CYP1A2, cytochrome P450 1A2; ESOL, Estimated SOLubility; GI, gastrointestinal; Pgp, P-glycoprotein.