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Table 6 ADME properties of the top docked molecules

From: Computer-aided identification of lung cancer inhibitors through homology modeling and virtual screening

S. no. Stars CNS M.Wt DHB AHB QPlog Po/w QPlog BB Percent human oral absorption Rule of five Rule of three
M1 0 − 2 389.46 1 9.75 1.95 − 1.08 85.36 0 0
M2 2 − 2 216.21 5 7.5 -2.18 − 1.45 29.13 0 1
M3 5 − 2 590.66 2 11 4.34 − 2.15 76.72 1 1
M4 0 − 2 444.48 2 11 2.37 − 1.65 84.58 0 0
M5 1 − 2 409.49 3 5.5 4.86 − 1.01 100.00 0 1
M6 0 − 2 428.42 3 13 0.44 − 2.76 30.03 1 1
M7 0 − 2 406.44 3 6.75 3.50 − 1.35 93.35 0 1
M8 0 − 2 348.41 3 7.2 2.50 − 1.24 91.19 0 1
  1. The permissible ranges are as follows: stars: (0–5); CNS: − 2 (inactive) +2 (active); M.Wt.: (130–725); donor HB: (0.0–6.0); accept HB: (2.0–20.0); QPlogPo/w: (− 2.0 to 6.5); QPlogBB:(− 3.0 to − 1.2); percent human oral absorption: > 80% high, < 25% low; rule of three (3); rule of five (4)