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. 2022 Oct 5;13(20):2991–3007. doi: 10.1021/acschemneuro.2c00502

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
a

BBB, blood–brain barrier; CYP1A2, cytochrome P450 1A2; ESOL, Estimated SOLubility; GI, gastrointestinal; Pgp, P-glycoprotein.