Table 1.
S. no. | Phytocompounds | mlogP (<5) | MW (<500) | HBA count (<10) | HBD count (<5) | RB count (<10) | No. of violations |
---|---|---|---|---|---|---|---|
1 | Apigenin | 2.46 | 270.24 | 5 | 3 | 1 | 0 |
2 | Baicalein | 2.68 | 270.24 | 5 | 3 | 1 | 0 |
3 | Berberine | 0.20 | 336.37 | 5 | 0 | 2 | 0 |
4 | Betulin | 7.16 | 442.73 | 2 | 2 | 2 | 1 |
5 | Chebulagic acid | 0.07 | 954.66 | 27 | 13 | 5 | 3 |
6 | Curcumin | 2.30 | 368.38 | 6 | 2 | 8 | 0 |
7 | Ellagic acid | 0.94 | 302.19 | 8 | 4 | 0 | 0 |
8 | Epigallocatechin gallate | 2.25 | 458.38 | 11 | 8 | 4 | 2 |
9 | Fisetin | 1.97 | 286.24 | 6 | 4 | 1 | 0 |
10 | Geraniin | -0.78 | 952.65 | 27 | 14 | 3 | 3 |
11 | Glycyrrhizic acid | 1.97 | 822.94 | 16 | 8 | 7 | 3 |
12 | Hypericin | 5.77 | 504.45 | 8 | 6 | 3 | 0 |
13 | Hyperoside | -0.36 | 464.38 | 12 | 8 | 4 | 2 |
14 | Kaempferol | 2.17 | 286.24 | 6 | 4 | 1 | 0 |
15 | Lupeol | 8.29 | 426.73 | 1 | 1 | 1 | 1 |
16 | Mimusopic acid | 4.26 | 486.69 | 5 | 4 | 2 | 0 |
17 | Mulberroside C | 1.96 | 458.46 | 9 | 5 | 3 | 0 |
18 | Myricetin | 1.39 | 318.24 | 8 | 6 | 1 | 1 |
19 | Neoandrographolide | 1.17 | 480.60 | 8 | 4 | 7 | 0 |
20 | Pentagalloylglucose | 2.76 | 940.68 | 26 | 15 | 16 | 3 |
21 | Piperine | 3.33 | 285.34 | 4 | 0 | 3 | 0 |
22 | Quercetin | 1.68 | 302.24 | 7 | 5 | 1 | 0 |
23 | Rosmarinic acid | 1.63 | 360.32 | 8 | 5 | 7 | 0 |
24 | Rutin | -1.06 | 610.52 | 16 | 10 | 6 | 3 |
25 | Torvoside | 2.67 | 740.93 | 13 | 7 | 4 | 3 |
MW: molecular weight; RB: rotatable bond.