Table 3.
Absorption, distribution, metabolism, elimination, and toxicity predictions for kaempferol, mangiferin, myrecitin, nimbolide, and quercetin.
| Models | Hydroxychloroquine | Kaempferol | Lupeol | Mangiferin | Myrecitin | Nimbolide | Quercetin |
|---|---|---|---|---|---|---|---|
| Ames mutagenesis | + | + | – | + | + | – | + |
| Acute Oral Toxicity (c) | III | II | III | IV | II | III | II |
| Blood Brain Barrier | + | – | + | – | – | + | – |
| Biodegradation | – | – | – | – | – | – | – |
| Caco-2 Permeability | + | – | – | – | – | – | – |
| Carcinogenicity | – | – | – | – | – | – | – |
| CYP1A2 inhibition | – | + | – | – | + | – | + |
| CYP2C19 inhibition | – | + | – | – | – | – | – |
| CYP2C9 inhibition | – | + | – | – | – | – | – |
| CYP2C9 substrate | – | – | – | – | – | – | – |
| CYP2D6 inhibition | – | – | – | – | – | – | – |
| CYP2D6 substrate | + | – | – | – | – | – | – |
| CYP3A4 inhibition | – | + | – | – | + | + | + |
| CYP3A4 substrate | + | + | + | + | – | + | + |
| CYP inhibitory promiscuity | – | + | – | – | + | + | + |
| Hepatotoxicity | – | + | – | + | + | + | + |
| Human either-a-go-go inhibition | + | – | – | – | – | + | – |
| Human Intestinal Absorption | + | + | + | + | + | + | + |
| Human oral bioavailability | + | – | – | – | – | – | – |
| Acute Oral Toxicity (Kg/mol) | 2.6650 | 1.7388 | 3.8523 | 2.9792 | 2.3758 | 3.7769 | 2.5588 |
| P-glycoprotein inhibitior | – | – | – | – | – | + | – |
| P-glycoprotein substrate | + | – | – | – | – | + | – |
| Plasma protein binding (100%) | 0.7560 | 1.0613 | 1.0168 | 0.9697 | 1.1616 | 0.7761 | 1.1748 |
| Subcellular localization | Lysosomes | Mitochondria | Lysosomes | Mitochondria | Mitochondria | Mitochondria | Mitochondria |
| UGT catalyzed | + | + | + | + | + | – | + |
| Water solubility LogS | −3.5660 | −3.1423 | −4.4139 | −2.3978 | −2.9994 | −4.4552 | −2.9994 |