Table 4.
In silico ADME properties of selected compounds.
N° | 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 |