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. 2021 Aug 11;136:104758. doi: 10.1016/j.compbiomed.2021.104758

Table 4.

In silico ADME properties of selected compounds.

Name Bbb Buffer_Solubility _mg_l CYP450_2c19 Inhibition CYP450_2c9 Inhibition CYP_2d6 Inhibition CYP_2d6 Substrate CYP450_3a4 Inhibition CYP450_3a4 Substrate HIA % Pgp Inhibition Sklogd Sklogp_
1 Gallic acid 0.348 1.56e006 Yes Yes No No Yes No 53.696 No 0.132 1.380
2 Methyl gallate 0.379 136319 No Yes No No Yes No 69.746 No 1.414 1.414
6 Protocatechuic acid 0.059 3358.28 No No No Weakly No Substrate 88.561 No −1.39 0.012
7 Hinokiflavone 0.116 0.197 Yes Yes No No Yes Weakly 86.954 Yes 4.726 4.726
11 Kaempferol 0.286 22.077 Yes Yes No No Yes No 79.439 No 1.62 1.620
12 Myricetin 0.110 520.444 Yes Yes No No Yes Weakly 40.964 No 1.72 1.726
13 Butein 0.425 276.948 Yes Yes No No Yes No 80.604 No 2.838 2.838
14 β-caryophyllene 13.319 5.322 Yes Yes No No No Substrate 100 Yes 4.896 4.896
15 Artemisinin 1.305 565.609 No Yes No No Yes Substrate 96.314 No 1.6861 1.686
16 Camphor 0.867 20539.8 No Yes No No Yes Substrate 100 Yes 2.085 2.085