Table 5.
Predicted ADMET properties of top 15 dock scored compounds.
| Compound | AS level | BBB level | CYP 2D6 inhibition | Hepatox prediction | IA level | PPB level |
|---|---|---|---|---|---|---|
| Azadirachtin A | 3 | 4 | F | T | 3 | F |
| β-Amyrin | 0 | 4 | F | F | 3 | T |
| Betulinic caid | 1 | 4 | F | F | 2 | T |
| Betulonaldehyde | 0 | 0 | F | F | 1 | T |
| Chebulagic acid | 0 | 4 | F | T | 3 | F |
| Diosgenin | 1 | 1 | F | F | 0 | T |
| EGCG | 1 | 4 | F | T | 3 | F |
| Ginsenoside Rg2 | 2 | 4 | F | F | 3 | F |
| Glycyrrhetic acid | 1 | 4 | F | F | 1 | T |
| Nimbolide | 2 | 3 | F | F | 0 | T |
| Oleanolic acid | 1 | 4 | F | F | 1 | T |
| Saikosaponin A | 2 | 4 | F | F | 3 | F |
| Salannin | 2 | 4 | F | F | 0 | T |
| Sargeolide | 3 | 4 | F | F | 3 | F |
| Soyasapogenol C | 1 | 0 | F | F | 0 | T |
| Somniferine | 2 | 3 | F | F | 0 | F |
| Ursolic acid | 1 | 4 | F | F | 1 | T |
AS (aqueous solubility level): 3- good, 2- low, 1- very low, 0- extremely low; BBB (blood brain barrier) penetration level: 4- very low, 3- low, 2- medium, 1- high, 0- very high; CYP2D6 (cytochrome P450 2D6) inhibition level: F (false)- non-inhibitor, T (true)- inhibitor; Hepatox (hepatotoxicity): T (true)- toxic, F (false)- non-toxic; IA (intestinal absorption level): 0- good, 1- moderate, 2- poor, 3-very poor; PPB (plasma protein binding): T (true)-highly bound, F (false)-poorly bound.