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. 2024 Mar 12;32(5):102025. doi: 10.1016/j.jsps.2024.102025

Table 3.

ADME and toxicity properties prediction of the two potent derivatives 15a and 15b.

Properties 15a 15b
Absorption
P-glycoprotein substrate Yes graphic file with name fx3.gif Yes graphic file with name fx3.gif
P-glycoprotein I inhibitor Yes graphic file with name fx3.gif Yes graphic file with name fx3.gif
P-glycoprotein II inhibitor Yes graphic file with name fx3.gif Yes graphic file with name fx3.gif
Distribution
BBB permeability (log BB) −0.766 −0.766
CNS permeability (log PS) −2.439 −2.413
Metabolism
CYP1A2 inhibitior Yes graphic file with name fx3.gif Yes graphic file with name fx3.gif
CYP2C19 inhibitior Yes graphic file with name fx3.gif Yes graphic file with name fx3.gif
CYP2C9 inhibitior Yes graphic file with name fx3.gif Yes graphic file with name fx3.gif
CYP2D6 inhibitior No graphic file with name fx4.gif No graphic file with name fx4.gif
CYP3A4 inhibitior Yes graphic file with name fx3.gif Yes graphic file with name fx3.gif
Toxicity
Ames test (Mutagenicity) Mutagen graphic file with name fx4.gif Mutagen graphic file with name fx4.gif
Carcinogenicity (Mouse) Positive graphic file with name fx4.gif Positive graphic file with name fx4.gif
Carcinogenicity (Rat) Negative graphic file with name fx3.gif Positive graphic file with name fx4.gif
hERG inhibition High risk graphic file with name fx4.gif High risk graphic file with name fx4.gif

Inline graphic = Inhibitior, Non-Mutagen, Negative carcinogenicity, and Low risk.

Inline graphic = Non-inhibitior, Mutagen, Positive carcinogenicity, and High risk.