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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

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_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
  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