Table 5 Results of ADME/T tests of best-selected ligands. OCT2 organic cation transporter 2, hERG human ether-a-go-go-related gene, CYP cytochrome P450
From: Computer-assisted evaluation of plant-derived β-secretase inhibitors in Alzheimer’s disease
Properties | Amentoflavone | Bilobetin | Ellagic acid |
|---|---|---|---|
Absorption | |||
Human intestinal absorption | High | High | High |
Human oral bioavailability | Low | Low | High |
Caco-2 permeability | Low | Low | Low |
Distribution | |||
P-glycoprotein substrate | No | No | No |
P-glycoprotein inhibitor | No | Yes | No |
Blood–brain barrier penetration | No | No | No |
Metabolism | |||
CYP3A4 substrate | Yes | Yes | No |
CYP2C9 substrate | No | No | No |
CYP2D6 substrate | No | No | No |
CYP3A4 inhibition | Yes | Yes | No |
CYP2C9 inhibition | Yes | Yes | No |
CYP2D6 inhibition | Yes | Yes | No |
Excretion | |||
Total clearance | 0.484 | 0.571 | 0.537 |
OCT2 substrate | No | No | No |
Toxicity | |||
AMES toxicity | No | No | No |
Hepatotoxicity | Yes | Yes | Yes |
hERG inhibition | No | Yes | No |
Eye irritation | No | No | Yes |
Acute oral toxicity | Type II | Type III | Type II |