Table 6.
ADMET prediction output of test compounds.
| Parameters | Rutin | Epicatechin | Kaempferol | Naringenin | Acarbose |
|---|---|---|---|---|---|
| Drug-likeness | |||||
| Mol. weight (g/mol) | 610.52 | 290.3 | 286.24 | 272.3 | 645.60 g/mol |
| # Rotatable bonds | 6 | 1 | 1 | 1 | 9 |
| iLog P | 2.43 | 1.47 | 1.70 | 1.75 | 0.63 |
| # H-bond acceptor | 16 | 6 | 6 | 5 | 19 |
| # H-bond donor | 10 | 5 | 4 | 3 | 14 |
| Molar reactivity | 141.38 | 74.33 | 76.01 | 71.57 | 136.69 |
| TPSA (A 2 ) | 269.43 | 110.4 | 111.13 | 86.99 | 321.17 A 2 |
| Lipinski violations | 3 | 0 | 0 | 0 | 3 |
| Veber violations | 1 | 0 | 0 | 0 | 1 |
| Bioavailability score | 0.17 | 0.55 | 0.55 | 0.55 | 0.17 |
| Pharmacokinetics | |||||
| GI absorption | Low | High | High | High | Low |
| BBB permeant | No | No | No | No | No |
| P-gp substrate | Yes | Yes | No | Yes | Yes |
| CYP1A2 inhibitor | No | No | Yes | Yes | No |
| CYP2C19 inhibitor | No | No | No | No | No |
| CYP2C9 inhibitor | No | No | No | No | No |
| CYP2D6 inhibitor | No | No | Yes | No | No |
| CYP3A4 inhibitor | No | No | Yes | Yes | No |
| Log Kp (cm/s) (skin permeation) | −10.26 | −7.82 | −6.70 | −6.17 | −16.29 cm/s |
| Toxicity | |||||
| Predicted LD50 (mg/kg) | 5000 | 10 000 | 3919 | 2000 | 24 000 |
| Predicted toxicity class | 5 | 6 | 5 | 4 | 6 |
| Hepatotoxicity | − | − | − | − | + |
| Carcinogenicity | − | − | − | − | − |
| Immunogenicity | + | − | − | − | + |
| Mutagenicity | − | − | − | − | − |
| Cytotoxicity | − | − | − | + | − |
Abbreviation: ADMET, Adsorption, Distribution, Metabolism, Excretion, and Toxicity; BBB, blood brain barrier; GI, gastrointestinal; LD50, lethal dose 50; TPSA, topological polar surface area; P-gp, P-glycoprotein; CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4, cytochrome P450 enzymes variants..