Table 3.
Prediction of ADME properties
| Compounds name | aROF | bMW | cAlogP | dHBA | eHBD | fRB | gPSA |
|---|---|---|---|---|---|---|---|
| Luteoin 3′-O-β-d-glucoronopyranoside(VI) | 0 | 460.344 | − 0.359 | 9 | 5 | 4 | 213.010 |
| Luteoin 7-O-β-d-glucoronopyranoside(V) | 1 | 461.353 | 0.318 | 10 | 6 | 4 | 210.180 |
| Chlorogenic acid | 0 | 353.301 | − 1.200 | 7 | 5 | 5 | 167.580 |
| Salvianolic acid F | 0 | 329.324 | 1.172 | 4 | 4 | 5 | 121.050 |
| Salvianolic acid C | 0 | 476.389 | 2.552 | 7 | 4 | 7 | 183.550 |
| Salvianolic acid A | 0 | 493.439 | 2.704 | 7 | 5 | 9 | 190.640 |
| Melitric acid A | 1 | 536.441 | 2.187 | 8 | 5 | 11 | 216.940 |
| Yunnaneic acid | 0 | 359.307 | 1.795 | 6 | 4 | 7 | 147.350 |
| Ellagic acid | 0 | 301.185 | 0.744 | 8 | 4 | 0 | 141.340 |
| Naringenin | 0 | 272.253 | 1.620 | 4 | 2 | 1 | 89.820 |
| Decadienal | 0 | 150.218 | 3.243 | 1 | 1 | 1 | 20.230 |
| rosmarinic acid | 0 | 359.307 | 1.795 | 6 | 4 | 7 | 147.350 |
| Apigenin | 0 | 271.245 | 1.620 | 4 | 2 | 1 | 89.820 |
| Co-cyrstallized ligand | 0 | 376.332 | − 1.167 | 2 | 4 | 1 | 85.710 |
aLipinski rule of five
bMolecular weight
cPredictedoctanol/water partition coefficient
dHydrogen bond acceptor
eHydrogen bon donor
fRotatable bond
gPolar surface area