Table 8.
ADMET properties of M2 and C2
| ADMET properties | M2 | C2 | ||
|---|---|---|---|---|
| Value | Probability | Value | Probability | |
| Absorption | ||||
| Blood–brain barrier | + | 0.6917 | + | 0.8646 |
| Human intestinal absorption | + | 0.7727 | + | 0.9974 |
| Caco-2 permeability | – | 0.7290 | + | 0.6995 |
| P-glycoprotein Substrate | Non-substrate | 0.8093 | Non-substrate | 0.7334 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9111 | Non-inhibitor | 0.8353 |
| Non-inhibitor | 0.8988 | Non-inhibitor | 0.6629 | |
| Renal organic cation transporter | Non-inhibitor | 0.8985 | Non-inhibitor | 0.7101 |
| Distribution | ||||
| Subcellular localization | Mitochondria | 0.5996 | Mitochondria | 0.7147 |
| Metabolism | ||||
| CYP450 2C9 Substrate | Non-substrate | 0.5626 | Non-substrate | 0.6468 |
| CYP450 2D6 substrate | Non-substrate | 0.8561 | Non-substrate | 0.8068 |
| CYP450 3A4 substrate | Non-substrate | 0.6266 | Non-substrate | 0.5928 |
| CYP450 1A2 inhibitor | Non-inhibitor | 0.8540 | Non-inhibitor | 0.6955 |
| CYP450 2C9 inhibitor | Inhibitor | 0.7520 | Inhibitor | 0.5256 |
| CYP450 2D6 inhibitor | Non-inhibitor | 0.8908 | Non-inhibitor | 0.9153 |
| CYP450 2C19 inhibitor | Non-inhibitor | 0.7418 | Non-inhibitor | 0.6502 |
| CYP450 3A4 inhibitor | Non-inhibitor | 0.8894 | Non-inhibitor | 0.7977 |
| CYP inhibitory promiscuity | Low CYP inhibitory promiscuity | 0.5715 | High CYP inhibitory promiscuity | 0.7357 |
| Toxicity | ||||
| Human Ether-a-go–go-related gene inhibition | Weak inhibitor | 0.9740 | Weak inhibitor | 0.9905 |
| Non-inhibitor | 0.8964 | Non-inhibitor | 0.8962 | |
| AMES toxicity | Non AMES toxic | 0.7293 | Non AMES toxic | 0.8398 |
| Carcinogens | Non-carcinogens | 0.5519 | Non-carcinogens | 0.8317 |
| Fish toxicity | High FHMT | 0.9604 | High FHMT | 0.9634 |
| Tetrahymena pyriformis toxicity | High TPT | 0.6599 | High TPT | 0.8293 |
| Honey bee toxicity | Low HBT | 0.7513 | Low HBT | 0.8206 |
| Biodegradation | Not ready biodegradable | 0.9449 | Not ready biodegradable | 0.9806 |
| Acute oral toxicity | III | 0.6801 | II | 0.6630 |
| Carcinogenicity (three-class) | Non-required | 0.5950 | Non-required | 0.6214 |