Table 6.
ADMET properties of M10 and smx.
| ADMET Properties |
M10 |
smx |
||
|---|---|---|---|---|
| Value | Probability | Value | Probability | |
| Absorption | ||||
| Blood-brain barrier | BBB+ | 0.9328 | BBB+ | 0.9382 |
| Human intestinal absorption | HIA+ | 0.9971 | HIA+ | 1.0000 |
| Caco-2 permeability | Caco2- | 0.5714 | Caco2- | 0.5346 |
| P-glycoprotein substrate | Non-substrate | 0.8746 | Non-substrate | 0.8884 |
| P-glycoprotein inhibitor | Non-inhibitor | 0.8631 | Non-inhibitor | 0.9362 |
| Non-inhibitor | 0.8064 | Non-inhibitor | 0.8754 | |
| Renal organic cation transporter | Non-inhibitor | 0.8804 | Non-inhibitor | 0.9195 |
| Distribution | ||||
| Subcellular localization | Plasma membrane | 0.4290 | Mitochondria | 0.4068 |
| Metabolism | ||||
| CYP450 2C9 substrate | Non-substrate | 0.6336 | Non-substrate | 0.7652 |
| CYP450 2d6 substrate | Non-substrate | 0.8388 | Non-substrate | 0.9115 |
| CYP450 3A4 substrate | Non-substrate | 0.6644 | Non-substrate | 0.7632 |
| CYP450 1A2 inhibitor | Non-inhibitor | 0.8589 | Non-inhibitor | 0.9045 |
| CYP450 2C9 inhibitor | Inhibitor | 0.5135 | Non-inhibitor | 0.9071 |
| CYP450 2D6 inhibitor | Non-inhibitor | 0.8387 | Non-inhibitor | 0.9231 |
| CYP450 2C19 inhibitor | Non-inhibitor | 0.5000 | Non-inhibitor | 0.9025 |
| CYP450 3A4 inhibitor | Non-inhibitor | 0.8371 | Non-inhibitor | 0.9744 |
| CYP inhibitory promiscuity | Low CYP inhibitory promiscuity | 0.7490 | Low CYP inhibitory promiscuity | 0.7151 |
| Toxicity | ||||
| Human ether-a-go-go-related gene inhibition | Weak inhibitor | 0.8231 | Weak inhibitor | 0.9143 |
| Non-inhibitor | 0.8905 | Non-inhibitor | 0.8956 | |
| AMES toxicity | Non AMES toxic | 0.6540 | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7516 | Non-carcinogens | 0.8193 |
| Fish toxicity | High FHMT | 0.6105 | Low FHMT | 0.9103 |
| Tetrahymena pyriformis toxicity | High TPT | 0.6844 | Low TPT | 0.5751 |
| Honey bee toxicity | Low HBT | 0.7783 | Low HBT | 0.7986 |
| Biodegradation | Ready biodegradable | 0.5407 | Not ready biodegradable | 0.9882 |
| Acute oral toxicity | III | 0.5716 | IV | 0.6184 |
| Carcinogenicity (three-class) | Non-required | 0.4830 | Non-required | |