Table 3.
Predicted molecular pharmacokinetic properties of potential compounds
| ADME | Naringenin | Tryphanthrine | Dicoumarin | Swertianin | Diosmetin | Apigenin | Honokiol | Luteolin | Thaliporphine | Oxymatrine |
|---|---|---|---|---|---|---|---|---|---|---|
| BBB penetration | + | + | + | + | − | + | + | − | + | + |
| HIA | + | + | + | + | + | + | + | + | + | − |
| Caco-2 permeable | + | + | − | + | + | + | + | − | + | + |
| Aqueous solubility | −2.64 | −3.75 | −6.83 | −4.06 | −2.87 | −2.86 | −4.53 | −2.56 | −2.71 | −2.53 |
| P-gp | ||||||||||
| Substrate | + | − | − | + | + | − | − | + | + | − |
| Inhibitor | − | − | − | − | – | − | − | − | − | − |
| CYP450 substrate | ||||||||||
| CYP450 2C9 | − | − | − | − | − | − | − | − | − | − |
| CYP450 2D6 | − | − | − | − | − | − | − | − | − | − |
| CYP450 3A4 | − | − | − | − | − | − | − | − | + | + |
| CYP450 inhibitor | ||||||||||
| CYP450 1A2 inhibitor | + | + | − | + | + | + | + | + | + | − |
| CYP450 2C9 inhibitor | + | + | + | − | + | + | + | − | − | − |
| CYP450 2D6 inhibitor | − | − | − | − | − | − | − | − | + | − |
| CYP450 2C19 inhibitor | + | + | − | − | + | + | + | − | − | − |
| CYP450 3A4 inhibitor | + | − | − | − | + | + | − | + | − | − |
| CYP IP | High | High | Low | Low | High | High | High | High | Low | Low |
| ROCT | − | − | − | − | − | − | − | − | + | + |
Abbreviations: ADME, absorption distribution metabolism elimination; BBB, blood–brain barrier; HIA, human intestinal absorption; CYP450, cytochrome P450; CYP IP, CYP inhibitory promiscuity; ROCT, renal organic cation transportation.