Table 3.
Drug likeness properties of selected active constituents.
| Ligand | Molecular formula |
Molecular Weight (g/mol) | LogP | Hydrogen Bond Donor | Hydrogen Bond Acceptor | Topological Polar Surface Area (Å2) | Lipinski #violations |
|---|---|---|---|---|---|---|---|
| Amarogentin | C29H30O13 | 586.54 | 2.46 | 6 | 13 | 201.67 | 3 |
| Sawertiamarine | C16H22O10 | 374.34 | 1.74 | 5 | 10 | 155.14 | 0 |
| ἀ-amyrin | C32H52O2 | 468.75 | 5.19 | 0 | 2 | 26.3 | 1 |
| β-sitosterol | C29H50O | 414.71 | 4.79 | 1 | 1 | 20.23 | 1 |
| Caesalpinins | C24H32O6 | 416.51 | 3.06 | 1 | 6 | 85.97 | 0 |
| Kutkin | C23H28O12 | 496.46 | 2.09 | 6 | 12 | 170.44 | 2 |
| Vanillic acid | C8H8O4 | 168.15 | 1.4 | 2 | 4 | 66.76 | 0 |
| 6-gingerol | C17H26O4 | 294.39 | 3.48 | 2 | 4 | 66.76 | 0 |
| Glycyrrhetic acid | C30H46O4 | 470.68 | 3.56 | 2 | 4 | 74.6 | 1 |
| Piperine | C17H19NO3 | 285.34 | 3.42 | 0 | 3 | 38.77 | 0 |
| Magnoflorine | C20H24NO4 | 342.41 | −0.59 | 2 | 4 | 58.92 | 0 |
| Alliin | C6H11NO3S | 177.22 | 0.55 | 2 | 4 | 99.6 | 0 |
| acetylcysteine | C5H9NO3S | 163.19 | 0.65 | 2 | 3 | 105.2 | 0 |
| Thymoquinone | C10H12O2 | 164.2 | 1.99 | 0 | 2 | 34.14 | 0 |
| Atropine | C17H23NO3 | 289.37 | 2.85 | 1 | 4 | 49.77 | 0 |
| Hyoscyamine | C17H23NO3 | 289.37 | 2.85 | 1 | 4 | 49.77 | 0 |
| Scopolamine | C17H21NO4 | 303.35 | 2.74 | 1 | 5 | 62.3 | 0 |
| Belladonnine | C34H42N2O4 | 542.71 | 4.95 | 0 | 6 | 59.08 | 2 |
| Eufoliatorin | C20H24O7 | 376.4 | 2.37 | 1 | 7 | 99.13 | 0 |
| Eupafolin | C16H12O7 | 316.26 | 2.13 | 4 | 7 | 120.36 | 0 |
| Caffeic acid | C9H8O4 | 180.16 | 0.97 | 3 | 4 | 77.76 | 0 |