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Table 3 Molecular properties, drug-likeness, toxicity parameters, and the overall drug score of phytocompounds with the top 5 binding affinities and the standard references towards SARS-CoV-2 Mpro

From: Computational guided identification of potential leads from Acacia pennata (L.) Willd. as inhibitors for cellular entry and viral replication of SARS-CoV-2

Sl. No Compound ID Mol wt cLogP H-A H–D DL MG TG RE IT Drug score
1 C_26 828.774 3.0928 17 11  − 3.9418 None None High None 0.1106131
2 C_25 806.767 1.1416 17 11  − 3.7831 None None None None 0.2135499
3 C_18 450.351  − 0.0954 12 8 0.32236 None None None None 0.6301938
4 C_1 626.518  − 1.89 17 11  − 3.6941 None None None None 0.2942673
5 C_5 432.380  − 0.078 10 7  − 1.9977 None None None None 0.4577336
6 C_23 564.494  − 0.5393 14 8  − 2.2846 High High None None 0.1216019
7 C_24 564.494  − 0.5393 14 8  − 2.2846 None None None None 0.3377829
8 C_4 596.492  − 1.5868 16 10 0.38943 None None None None 0.4808296
9 C_21 418.397 0.5121 9 5  − 3.7146 None None None None 0.4171902
10 3WL 270.239 2.3357 5 3 0.28194 None None None None 0.6981475
11 Carmofur 257.264 1.4226 6 2  − 13.647 High None High None 0.16024
  1. Mol wt. = Molecular weight; cLogP = partition coefficient between n−octanol and water; H−A = Hydrogen acceptor; H–D = Hydrogen donor; DL = Druglikeness; MG = Mutagenicity; TG = Tumorigenic; RE = Reproductive effective; IT = Irritant