Table 2.
The ADMET predictions of the selected ligands: compounds A, B, and C.
| ADMET | Compound A | Compound B | Compound C |
|---|---|---|---|
| Absorption | Remark (Probablity) | Remark (Probablity) | Remark (Probablity) |
| Human Intestinal Absorption (HIA) | Good (0.99) | Good (0.91) | Good (0.96) |
| Human oral bioavailability (HOB) | Good (0.76) | Safe (0.63) | Safe (0.79) |
| Caco-2 permeability | Good (0.91) | Good (0.60) | Good (0.65) |
| Distribution | |||
| Plasma protein binding | Good (0.77) | Good (0.97) | Good (0.89) |
| BBB permeant | Yes | Yes | Yes |
| P-glycoprotein (P-gp) substrate | No | No | No |
| Metabolism | |||
| Cytochrome (CYP450) | |||
| CYP1A2 inhibitor | Yes | Yes | No |
| CYP2C19 inhibitor | No | No | No |
| CYP2C9 inhibitor | No | No | No |
| CYP2D6 inhibitor | No | No | No |
| CYP3A4 inhibitor | No | No | No |
| Excretion | |||
| No info available | – | – | – |
| Toxicity | |||
| Organ Toxicity | |||
| Human ether-a-go-go inhibition | Safe (0.71) | Safe (0.73) | Safe (0.79) |
| Acute Oral Toxicity class III | Slightly toxic (0.74) | Slightly toxic (0.60) | Slightly toxic (0.42) |
| Eye irritation | Irritating (0.97) | Irritating (0.86) | Irritating (0.95) |
| Genomic Toxicity | |||
| Carcinogenicity | Safe (0.80) | Safe (0.70) | Safe (0.61) |
| Ames mutagenesis | Caution (0.51) | Safe (0.73) | Safe (0.64) |
| Eco-Toxicity | |||
| Biodegradation | Safe (0.78) | Safe (0.85) | Safe (0.55) |