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Table 6 Physicochemical properties and pharmacokinetics prediction of all the six ligands of the study by SwissADME

From: Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

  Ligands
Moscatilin Resveratrol Mitomycin-C Colchicine Paclitaxel Shikonin
Physicochemical properties
 Number of H-bond donors 2 3 4 6 15 3
 Number of H-bond acceptors 5 3 3 1 4 3
 Number of rotatable bonds 6 2 6 6 14 5
 Molar refractivity 84.22 67.88 86.95 109.36 218.96 77.82
 TPSA 68.15 Å2 60.69 Å2 146.89 Å2 83.09 Å2 221.29 Å2 94.83 Å2
Pharmacokinetics
 GI absorption High High Low High Low High
 Log KP (skin permeation) in cm/s − 6.03 − 5.47 − 8.62 − 8.01 − 8.91 − 5.96
Druglikeness
 Lipinski Yes Yes Yes Yes No Yes
 Ghose Yes Yes No Yes No Yes
 Veber Yes Yes No Yes No Yes
 Egan Yes Yes No Yes No Yes
 Muegge Yes Yes Yes Yes No Yes
 Bioavailability score 0.55 0.55 0.55 0.55 0.17 0.55
Medicinal Chemistry
 PAINS 0 alert 0 alert 1 alert 0 alert 0 alert 2 alerts
 Brenk 0 alert 1 alert 2 alerts 0 alert 2 alerts 2 alerts
 Leadlikeliness Yes No Yes No No Yes
 Synthetic accessibility 2.23 2.02 4.80 3.87 8.34 3.55
  1. H-bond hydrogen bond, TPSA topological polar surface Area, GI gastrointestinal, Kp permeability coefficient, PAINS pan-assay interference compounds