Table 4 Predicted ADMET properties of natural flavonoid glycosides including Fisetin, Kaempferol, Morin, Myricetin, and Quercetin
Model Name | Fisetin | Kaempferol | Morin | Myricetin | Quercetin |
|---|---|---|---|---|---|
Absorption | |||||
Water solubility (log mol/L) | − 3.181 | − 3.04 | − 2.978 | − 2.915 | − 2.925 |
Caco2 permeability (log Papp in 10–6 cm/s) | 0.058 | 0.032 | − 0.294 | 0.095 | − 0.229 |
Intestinal absorption (human) (% Absorbed) | 83.752 | 74.29 | 75.408 | 65.93 | 77.207 |
Skin permeability (log Kp) | − 2.735 | − 2.735 | − 2.735 | − 2.735 | − 2.735 |
P-glycoprotein substrate | Yes | Yes | Yes | Yes | Yes |
P-glycoprotein I inhibitor | No | No | No | No | No |
P-glycoprotein II inhibitor | No | No | No | No | No |
Distribution | |||||
VDss (human) (log L/kg) | 0.718 | 1.274 | 1.229 | 1.317 | 1.559 |
Fraction unbound (human) (Fu) | 0.166 | 0.178 | 0.214 | 0.238 | 0.206 |
BBB permeability (log BB) | − 1.039 | − 0.939 | − 1.18 | − 1.493 | − 1.098 |
CNS permeability (log PS) | − 2.282 | − 2.228 | − 3.389 | − 3.709 | − 3.065 |
Metabolism | |||||
CYP2D6 substrate | No | No | No | No | No |
CYP3A4 substrate | No | No | No | No | No |
CYP1A2 inhibitor | Yes | Yes | Yes | Yes | Yes |
CYP2C19 inhibitor | No | No | No | No | No |
CYP2C9 inhibitor | Yes | No | No | No | No |
CYP2D6 inhibitor | No | No | No | No | No |
CYP3A4 inhibitor | No | No | No | No | No |
Excretion | |||||
Total clearance (log ml/min/kg) | 0.421 | 0.477 | 0.486 | 0.422 | 0.407 |
Renal OCT2 substrate | No | No | No | No | No |
Toxicity | |||||
AMES toxicity | No | No | No | No | No |
hERG I inhibitor | No | No | No | No | No |
hERG II inhibitor | No | No | No | No | No |
Hepatotoxicity | No | No | No | No | No |
Skin sensitization | No | No | No | No | No |