Table 4. ADMET profile for the top seven hit drugs and nutraceuticals. Verified and predicted values derived from PubChem database and using SwissADME and ADMETLab 2.0. PK: Pharmacokinetics.
| Properties | Parameters | Lymecycline | Hexoprenaline | Setmelanotide | Polydatin | Tricrocin | Pentagalloyl-glucose | Forsythiaside |
|---|---|---|---|---|---|---|---|---|
| Physio-chemical | MW (g/mol) | 602.63 | 420.5 | 1117.3 | 390.38 | 814.82 | 940.68 | 624.59 |
| Heavy atoms | 43 | 30 | 78 | 28 | 57 | 67 | 44 | |
| H-bond acceptors | 13 | 8 | 14 | 8 | 19 | 26 | 15 | |
| H-bond donors | 9 | 8 | 15 | 6 | 11 | 15 | 9 | |
| Lipophilicity | Log P o/w | -1.56 | 1.53 | -2.5 | 0.64 | -1.09 | 0.22 | -0.55 |
| Water Solubility | Log S (ESOL) | -0.24
Very Soluble |
-2.55
Soluble |
0.0286
Highly soluble |
-2.90
Soluble |
-3.65
Soluble |
-7.21
Poorly soluble |
-2.87
Soluble |
| PK | GI absorption | Low | Low | Low | High | Low | Low | Low |
| BBB permeability | No | No | No | No | No | No | No | |
| CYTP450 inhibitor | No | No | No | No | No | No | No | |
| Bioavailability score | 0.11 | 0.55 | 0 | 0.55 | 0.17 | 0.17 | 0.17 | |
| Toxicity | Hepatotoxicity | nil | nil | nil | nil | nil | nil | nil |
| Carcinogenicity | nil | nil | nil | nil | nil | nil | nil | |
| Status | Clinically approved | Yes | Yes | Yes | Yes | |||
| Experimental | Yes | Yes | Yes |