Table 4 Molecular properties, drug-likeness, toxicity parameters, and the overall drug score of phytocompounds with the top 5 binding affinities and the standard references towards furin
Sl. No | Compound ID | Mol wt | cLogP | H-A | H–D | DL | MG | TG | RE | IT | Drug score |
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | C_29 | 1045.22 |  − 0.0801 | 21 | 12 |  − 11.577 | None | None | None | None | 0.181405 |
2 | C_28 | 1227.44 | 1.8063 | 24 | 13 |  − 16.06 | None | None | None | High | 0.088529 |
3 | C_1 | 626.518 |  − 1.89 | 17 | 11 |  − 3.6941 | None | None | None | None | 0.2942673 |
4 | C_26 | 828.774 | 3.0928 | 17 | 11 |  − 3.9418 | None | None | High | None | 0.1106131 |
5 | C_14 | 438.737 | 7.815 | 1 | 0 |  − 6.3613 | None | None | None | None | 0.1257381 |
6 | C_23 | 564.494 |  − 0.5393 | 14 | 8 |  − 2.2846 | High | High | None | None | 0.1216019 |
7 | C_4 | 596.492 |  − 1.5868 | 16 | 10 | 0.38943 | None | None | None | None | 0.4808296 |
8 | C_5 | 432.380 |  − 0.078 | 10 | 7 |  − 1.9977 | None | None | None | None | 0.4577336 |
9 | C_18 | 450.351 |  − 0.0954 | 12 | 8 | 0.32236 | None | None | None | None | 0.6301938 |
10 | PGPRTRA | 763.950 |  − 2.896 | 19 | 15 |  − 4.1097 | None | None | None | None | 0.255768 |
11 | Naphthofluorescein | 432.430 | 6.1173 | 5 | 2 |  − 1.2682 | Low | High | None | None | 0.0831259 |