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Bulletin of the National Research Centre

Table 3 Drug likeness/pharmacophore and ADMET profile of screened antiviral flavonoids (phytochemicals) along with drugs used as control for docking against Mpro/3CLpro, PLpro and ACE2 of COVID-19

From: Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: an in silico molecular modeling approach in battling the COVID-19 outbreak

Name Drug likeness/pharmacophore features ADMET properties
MWa (Da) Log Pb Log Sc HBAd HBDe TPSAf (Å2) Molar refractivity Drug likeness Violation of Lipinski’s rule of five BBBg permeability HIAh Caco-2 permeability AMES toxicity Carcinogenic Mutagenic Tumorigenic Irritant Reproductive effect
C1 270.05 1.14 − 2.86 5 3 86.99 73.99 0.28 No Yes Yes Yes No No Yes No No None
C2* 270.05 2.63 − 2.86 5 3 86.99 73.99 0.28 No No Yes No No No No No No None
C3* 286.05 1.49 − 2.86 6 4 107.22 76.01 0.28 No No Yes No No No No No No None
C4 448.1 − 0.36 − 1.97 11 8 197.37 108.63 − 2.0 Yes No Yes No Yes No Yes No No None
C5 432.11 − 0.71 − 2.27 10 7 177.14 106.61 − 2.0 Yes No Yes No Yes No Yes No No None
C6 360.08 2.29 − 2.96 8 3 114.68 93.47 − 0.16 No No Yes Yes No No Yes No No None
C7 460.1 0.94 − 3.04 11 5 172.21 111.19 0.5 Yes No Yes No No No Yes Yes No None
C8* 254.06 1.85 − 3.15 4 2 66.76 71.97 0.28 No Yes Yes Yes No No No No No None
C9 372.12 2.58 − 3.83 7 0 72.45 100.38 0.36 No Yes Yes Yes No No Yes Yes No None
C10 284.07 2.09 − 3.17 5 2 75.99 78.46 0.4 No No Yes Yes No No Yes No No None
C11 302.04 1.83 − 2.49 7 5 127.45 78.03 − 0.08 No No Yes No No No Yes Yes No None
C12 286.05 1.49 − 2.79 6 4 107.22 76.01 − 0.08 No Yes Yes No No No Yes No No None
C13 610.15 − 0.74 − 2.4 16 10 265.52 141.4 1.93 Yes No Yes No No No No No No None
C14 286.05 1.92 − 2.79 6 4 107.22 76.01 − 0.08 No Yes Yes No No No Yes No No None
C15 564.13 0.88 − 3.93 12 9 217.6 143.98 1.46 Yes No Yes No No No No No No None
C16* 290.08 1.12 − 1.62 6 5 110.38 74.33 − 0.07 No No Yes No No No No No No None
C17 318.04 2.18 − 2.19 8 6 147.68 80.06 − 0.08 Yes No Yes No No No Yes No No None
C18* 300.06 1.38 − 2.91 6 3 96.22 80.48 − 0.11 No No Yes Yes No No No No No None
C19 316.06 1.73 − 2.81 7 4 116.45 82.5 0.06 No No Yes Yes No No Yes No No None
C20 270.05 2.2 − 3.08 5 3 86.99 73.99 − 0.08 No Yes Yes No No No Yes No No None
C21 302.04 1.41 − 2.49 7 5 127.45 78.03 − 0.08 No Yes Yes No No No Yes No No None
C22* 286.08 1.69 − 2.97 5 3 86.99 78.81 0.22 No No Yes Yes No No No No No None
C23* 270.09 1.56 − 3.27 4 2 66.76 76.79 0.22 No Yes Yes Yes No No No No No None
C24* 290.08 0.85 − 1.76 6 5 110.38 74.33 0.32 No No Yes No No No No No No None
C25 458.08 2.98 − 2.16 11 8 197.37 112.06 − 0.33 Yes No Yes No No No No No No None
C26 442.09 2.64 − 2.46 10 7 177.14 110.04 − 0.33 Yes No Yes No No No No No No None
C27 306.07 1.2 − 1.47 7 6 130.61 76.36 0.32 Yes No Yes No No No No No No None
C28 270.05 1.04 − 2.72 5 3 86.99 73.99 − 0.09 No Yes Yes Yes No No Yes Yes No Yes
C29 284.07 1.36 − 3.04 5 2 75.99 78.46 0.04 No No Yes Yes No No No No No Yes
C30 254.06 1.12 − 3.02 4 2 66.76 71.97 − 0.09 No Yes Yes Yes No No No No No Yes
C31 416.11 − 0.72 − 2.44 9 6 156.91 104.59 − 2.4 Yes No Yes No Yes No No No No Yes
C32 430.13 0.14 − 3.22 9 4 134.91 108.56 − 3.44 No No Yes No No No No Yes No None
C33* 284.07 1.36 − 3.04 5 2 75.99 78.46 0.04 No No Yes Yes No No No No No None
C34* 268.07 1.45 − 3.34 4 1 55.76 76.43 0.04 No Yes Yes Yes No No No No No None
C35* 287.06 2.41 − 3.25 6 5 101.15 76.17 − 2.12 No Yes Yes No No No No No No None
C36* 301.07 1.86 − 3.57 6 4 90.15 80.64 − 5.89 No No Yes Yes No No No No No None
C37* 331.08 2.1 − 3.57 7 4 99.38 87.13 − 5.89 No No Yes Yes No No No No No None
C38* 290.03 2.21 − 3.85 4 3 60.69 77.98 − 6.14 No Yes Yes Yes No No No No No None
C39 338.02 2.83 − 2.96 7 6 121.38 84.05 − 6.14 Yes Yes Yes No No No No No No None
C40* 288.06 1.14 − 2.34 6 4 107.22 73.59 − 0.22 No No Yes No No No No No No None
C41* 302.08 1.03 − 2.66 6 3 96.22 78.06 − 0.09 No No Yes Yes No No No No No None
C42* 272.07 0.79 − 2.64 5 3 86.99 71.57 − 0.22 No Yes Yes Yes No No No No No None
C43* 324.14 2.49 − 3.86 4 2 66.76 93.27 − 0.34 No No Yes Yes No No No No No None
Con-1 335.18 1.55 − 3.55 4 2 47.86 98.57 5.73 No Yes Yes No Yes No Yes No No None
Con-2 602.33 0.34 − 4.99 14 4 211.13 150.43 − 21.38 Yes No Yes No No No No Yes Yes Yes
Con-3 398.16 − 0.72 − 2.99 9 2 137.31 123.31 2.7 No Yes No No No Yes No No No None
  1. *Indicates the flavonoids which passed all the following parameters
  2. aMolecular weight
  3. bPartition coefficient between n-octanol and water
  4. cWater solubility
  5. dHydrogen bond acceptor
  6. eHydrogen bond donor
  7. fTopological polar surface area
  8. gBlood Brain Barrier
  9. hHuman intestinal absorption
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