Table 3.
In Silico ADME/T prediction of the top binding coumarin phytochemicals
| Compound | Absorption | Distribution | Metabolism | Excretion | Toxicity | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Water solubility | Intestinal absorption (human) | Blood brain barrier Permeability | VDss (human) | CYP | Total Clearance | AMES toxicity | |||||||
| 2D6 | 3A4 | 1A2 | 2C19 | 2C9 | 2D6 | 3A4 | |||||||
| substrate | inhibitor | ||||||||||||
| (logmol/L) | Numeric (%Absorbed) | (log BB) | (log (L/kg) | Categorical | (Yes/No) | Numeric (log ml/min/kg) | (Yes/No) | ||||||
| glycycoumarin | -4.08 | 88.20 | -1.14 | -0.28 | No | No | Yes | Yes | Yes | No | Yes | 0.78 | Yes |
| Inophyllum P | -5.08 | 96.48 | -0.43 | 0.32 | No | Yes | Yes | Yes | Yes | No | Yes | 0.56 | Yes |
| Mesuol | -5.41 | 96.68 | -0.10 | -0.05 | No | Yes | Yes | Yes | Yes | No | Yes | 0.80 | Yes |
| Oxypeucedanin hydrate | -3.09 | 97.44 | -0.66 | 0.33 | No | No | Yes | No | No | No | No | 0.75 | No |