Table 3.
In silico pharmacokinetic properties for the Ehretia species phytoconstituents.
| ID | Absorption | Distribution | Metabolism | Excretion | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| GI absorption | P-gp substrate | F20% | PPB (%) | BBB permeate | FU (%) | VDSS | CYP3A4 inhibitor | CYP2D6 inhibitor | Total clearance | ||
| Requirements | Ligands | High | No | 0 ~ 0.7 | ≤90 | No | ≥5 | 0.04~20 | No | No | ≥5 |
| DB01 | Buddlenol B | Low | No | 0.01 | 80.08 | No | 19.81 | 0.80 | No | No | 6.90 |
| DB05 | Ehletianol A | Low | Yes | 0.04 | 64.33 | No | 35.88 | 0.48 | No | No | 6.60 |
| DB06 | Ehletianol B | Low | Yes | 0.05 | 72.79 | No | 22.19 | 0.52 | No | No | 6.89 |
| DB07 | Ehletianol D | Low | Yes | 0.15 | 88.17 | No | 8.80 | 0.57 | No | No | 4.59 |
| DB09 | Caffeic anhydride | High | No | 0.97 | 98.92 | No | 1.20 | 0.40 | No | No | 14.31 |
| DB10 | Icariside E5 | Low | Yes | 0.32 | 72.53 | No | 15.54 | 0.59 | No | No | 4.46 |
| DB11 | Lithospermic acid B | Low | No | 0.97 | 95.52 | No | 5.17 | 0.34 | No | No | 9.22 |
| DB12 | Methyl rosmarinate | High | No | 0.79 | 95.57 | No | 3.22 | 0.42 | No | No | 16.93 |
| DB16 | Hyperoside | Low | No | 0.48 | 86.41 | No | 15.12 | 0.90 | No | No | 5.37 |
| DB19 | Quercetin | High | No | 0.93 | 95.49 | No | 7.42 | 0.58 | Yes | Yes | 8.28 |
| DB28 | Ehretioside B | Low | No | 0.15 | 20.90 | No | 69.25 | 0.58 | No | No | 2.60 |
| DB63 | Rutin | Low | Yes | 0.23 | 83.81 | No | 20.86 | 0.75 | No | No | 1.35 |
| DB64 | Lucenin 2 | Low | No | 0.97 | 76.79 | No | 17.82 | 0.91 | No | No | 1.32 |
| DB66 | Riboflavin | Low | No | 0.02 | 81.58 | No | 21.69 | 0.61 | No | No | 5.67 |
GI = gastrointestinal tract; P-gp = P-glycoprotein; F20% = human oral bioavailability; PPB = plasma protein binding; FU (%) = fraction unbound in plasma; VD = volume distribution; BBB = blood-brain barrier; CYP = cytochrome P450.