Table 2.
Physicochemical and drug-likeness properties of the Ehretia species phytoconstituents.
| ID | Ligands | MW (g/mol) | LogS | LogP | HBA | HBD | nRTB | TPSA | Ro5 violations | Veber's violations |
|---|---|---|---|---|---|---|---|---|---|---|
| Requirements | ≤500 | -4 ~ 0.5 | ≤5 | ≤10 | ≤5 | ≤10 | ≤140 Å2 | <2 | 0 | |
| DB01 | Buddlenol B | 584.61 | -3.739 | 1.692 | 11 | 5 | 13 | 156.53 | 2 | 2 |
| DB05 | Ehletianol A | 794.71 | -3.007 | 0.752 | 20 | 8 | 16 | 288.28 | 3 | 2 |
| DB06 | Ehletianol B | 764.68 | -3.116 | 0.797 | 19 | 8 | 15 | 279.05 | 3 | 2 |
| DB07 | Ehletianol D | 520.53 | -2.687 | -0.131 | 11 | 6 | 11 | 175.37 | 3 | 2 |
| DB09 | Caffeic anhydride | 342.30 | -2.588 | 2.71 | 7 | 4 | 6 | 124.29 | 0 | 0 |
| DB10 | Icariside E5 | 522.54 | -2.135 | -0.444 | 11 | 7 | 11 | 178.53 | 3 | 2 |
| DB11 | Lithospermic acid B | 718.61 | -3.88 | 2.216 | 16 | 9 | 14 | 278.04 | 3 | 2 |
| DB12 | Methyl rosmarinate | 374.34 | -2.337 | 2.197 | 8 | 4 | 8 | 133.52 | 0 | 0 |
| DB16 | Hyperoside | 464.38 | -3.871 | -0.17 | 12 | 8 | 4 | 210.51 | 2 | 1 |
| DB19 | Quercetin | 302.24 | -3.671 | 2.155 | 7 | 5 | 1 | 131.36 | 0 | 0 |
| DB28 | Ehretioside B | 311.29 | -1.254 | -1.084 | 8 | 5 | 4 | 143.40 | 0 | 1 |
| DB63 | Rutin | 610.52 | -3.93 | -0.76 | 16 | 10 | 6 | 269.43 | 3 | 2 |
| DB64 | Lucenin 2 | 610.52 | -2.41 | -1.36 | 16 | 12 | 5 | 291.43 | 3 | 2 |
| DB66 | Riboflavin | 376.36 | -3.657 | -0.438 | 8 | 5 | 5 | 161.56 | 0 | 1 |
MW = molecular weight; LogS = logarithm of aqueous solubility value; LogP = octanol-water partition coefficient; HBA = hydrogen bond acceptor; HBD = hydrogen bond donor; nRTB = number of rotatable bonds; TPSA = topological surface area; Ro5 violation = violations from the rule of five.