Table S2.
Predicted molecular pharmacokinetic properties of all filtered potential compounds
| Ligand | Naringenin | Tryphanthrine | Dicoumarin | Swertianin | Diosmetin | Apigenin | Honokiol | Luteolin | Thaliporphine | Oxymatrine |
|---|---|---|---|---|---|---|---|---|---|---|
| BBB | + | + | + | + | − | + | + | − | + | + |
| HIA | + | + | + | + | + | + | + | + | + | − |
| Caco-2 permeable | + | + | − | + | + | + | + | − | + | + |
| Aqueous solubility | −2.64 | −3.75 | −6.38 | −4.06 | −2.87 | −2.86 | −4.53 | –2.56 | −3.44 | 0.07 |
| ROCT | − | − | − | − | − | − | − | – | + | + |
| P-gp | ||||||||||
| Substrate | + | − | − | + | + | − | − | + | + | − |
| Inhibitor | − | − | − | − | − | − | − | − | − | − |
| CYP450 substrate | ||||||||||
| 2C9 | − | − | − | − | − | − | − | − | − | − |
| 2D6 | − | − | − | − | − | − | − | − | − | − |
| 3A4 | − | − | − | − | − | − | − | − | + | + |
| CYP450 inhibitor | ||||||||||
| 1A2 | + | + | − | + | + | + | + | + | + | − |
| 2C9 | + | + | + | − | + | + | + | − | − | − |
| 2D6 | − | − | − | − | − | − | − | − | + | − |
| 2C19 | + | + | − | − | + | + | + | − | − | − |
| 3A4 | + | − | − | − | + | + | − | + | − | − |
| CYP IP | High | High | Low | Low | High | High | High | High | Low | Low |
|
| ||||||||||
| Ligand | Wedelolactone | Desmethylwedelolactone | Berberine | Andrographolide | Ladanein | Curcumin | Genistein | Loganin | Epicatechin | Hypophyllanthin |
|
| ||||||||||
| BBB | − | + | + | + | − | + | + | − | − | + |
| HIA | + | + | − | + | + | + | + | + | + | + |
| Caco-2 | − | − | + | − | + | + | + | − | − | + |
| permeable | ||||||||||
| Aqueous solubility | −4.07 | −3.75 | −2.34 | −2.95 | −3.19 | −3.62 | −2.73 | −1.16 | −1.76 | −4.18 |
| ROCT | − | − | + | − | − | − | − | − | − | − |
| P-gp | ||||||||||
| Substrate | + | − | − | + | + | + | + | + | + | + |
| Inhibitor | − | − | − | − | − | + | − | − | − | + |
| CYP450 substrate | ||||||||||
| 2C9 | − | − | − | − | − | − | − | − | − | − |
| 2D6 | − | − | − | − | − | − | − | − | − | − |
| 3A4 | − | − | + | + | − | − | − | + | − | + |
| CYP450 inhibitor | ||||||||||
| 1A2 | + | + | + | − | + | + | + | − | − | − |
| 2C9 | − | − | − | − | − | + | + | − | − | + |
| 2D6 | − | − | + | − | − | + | − | − | − | − |
| 2C19 | + | − | − | − | + | + | + | − | − | + |
| 3A4 | − | + | − | − | − | − | + | − | − | + |
| CYP IP | Low | Low | High | Low | High | High | High | Low | Low | High |
|
| ||||||||||
| Ligand | Quercetin | Silymarin/silibinin | Phyllanthin | Lucidone | Jatrorrhizine | Caruilignan C | Verbenalin | Geranyl acetone | Nobiletin | Tetradecanoic acid |
|
| ||||||||||
| BBB | − | − | + | + | + | + | − | + | + | + |
| HIA | + | + | + | + | − | + | + | + | + | + |
| Caco-2 | − | + | + | + | + | + | − | + | + | + |
| permeable | ||||||||||
| Aqueous solubility | −2.49 | −3.41 | −3.43 | −2.65 | −2.5 | −1.91 | −1.21 | −2.86 | −3.85 | −3.7 |
| ROCT | − | − | − | − | + | − | − | − | − | − |
| P-gp | ||||||||||
| Substrate | + | + | + | − | + | − | + | − | + | − |
| Inhibitor | − | − | + | − | − | − | + | − | + | − |
| CYP450 substrate | ||||||||||
| 2C9 | − | − | − | − | − | − | − | − | − | − |
| 2D6 | − | − | − | − | − | − | − | − | − | − |
| 3A4 | − | − | + | − | + | − | + | + | + | − |
| CYP450 inhibitor | ||||||||||
| 1A2 | + | − | + | + | − | + | − | − | + | + |
| 2C9 | − | + | − | − | − | + | − | − | − | − |
| 2D6 | − | − | − | − | + | − | − | − | − | − |
| 2C19 | − | − | + | − | − | + | − | − | + | − |
| 3A4 | + | + | + | − | − | + | − | − | + | − |
| CYP IP | High | High | High | Low | Low | High | Low | Low | High | Low |
Abbreviations: BBB, blood–brain barrier; HIA, human intestinal absorption; ROCT, renal organic cation transportation; CYP450, cytochrome P450; CYP IP, CYP inhibitory promiscuity.