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Table 10 Predicted Drug-likeness properties of the designed compounds

From: In-silico activity prediction, structure-based drug design, molecular docking and pharmacokinetic studies of selected quinazoline derivatives for their antiproliferative activity against triple negative breast cancer (MDA-MB231) cell line

S/no MW TPSA WLogP HBA HBD SA RO5 Violation Drug-Likeness
1 560.67 109.60 5.89 4 1 3.98 2 Yes
2 576.66 129.83 5.6 5 2 3.99 2 Yes
3 512.62 100.81 4.22 4 0 3.73 2 Yes
4 484.57 123.59 3.74 4 1 3.47 0 Yes
5 552.47 97.57 5.3 4 0 3.57 2 Yes
6 540.63 110.04 3.56 5 0 3.95 1 Yes
7 484.57 123.59 3.74 4 1 3.47 0 Yes
8 499.58 149.61 3.33 4 2 3.56 0 Yes
9 500.57 143.82 3.45 5 2 3.57 1 Yes
10 561.65 117.8 5.52 5 1 3.9 2 Yes
  1. MW molecular weight, TPSA topological polar surface area, HBA hydrogen bond acceptors, HBD: hydrogen bond donors, SA synthetic accessibility, RO5 rule of five