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Table 3 Absorption, distribution, metabolism, excretion, and toxicological properties of the selected compounds

From: Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2

Compounds Molecular Weight (M.W) (g/mol) HBD HBA log P (o/w) HIA Carcinogenicity (binary) Violation score
Caffeine 194.19 0 6 −1.03 0.9824 0.9429 0
Theaflavin 564.50 12 9 2.21 0.9836 0.9571 3
Achyranthine 129.16 1 2 0.02 0.9021 0.9571 0
Betaine 117.15 0 2 −1.56 0.9333 0.7316 0
Catechin 290.27 5 6 1.55 0.9887 0.9286 0
Kaempferol 286.24 4 6 2.28 0.9881 0.6985 0
Limonene 136.24 0 0 3.31 0.9692 0.5856 0
Sabinene 136.24 0 0 3.00 0.9828 0.7286 0
Piperine 285.34 0 3 3.00 0.9639 0.9198 0
Pinene 136.24 0 0 3.14 0.9677 0.7286 0
Favipiravir 157.10 2 3 −0.99 0.9612 0.9286 0
Hydroxychloroquine 335.88 2 4 3.78 0.9934 0.8429 0
  1. HBD hydrogen bond donor, HBA hydrogen bond acceptor, LogP lipophilicity, HIA human intestinal absorption