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Table 9 Predicted ADMET 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 Absorption Distribution Metabolism Excretion Toxicity
Intestinal (human) absorption LogBB LogPS Substrate Inhibitors Total clearance AMES toxicity
2D6 3A4 1A2 2C19 2C9 2D6 3A4
1 93.058 − 0.287 − 1.871 No Yes No Yes Yes No Yes 0.093 No
2 95.176 − 1.257 − 2.054 Yes Yes No Yes Yes No Yes − 0.021 No
3 96.696 − 0.864 − 2.264 No Yes No Yes Yes No Yes 0.325 No
4 91.265 − 0.512 − 2.248 No Yes No Yes Yes No Yes 0.103 No
5 91.524 − 0.719 − 1.896 No Yes No Yes Yes No Yes 0.203 No
6 96.662 − 0.707 − 2.343 No Yes No Yes Yes No Yes 0.392 No
7 91.265 − 0.512 − 2.248 No Yes No Yes Yes No Yes 0.103 No
8 84.163 − 1.094 − 2.492 No Yes Yes Yes Yes No Yes 0.189 No
9 81.240 − 1.011 − 2.460 No Yes No Yes Yes No Yes 0.156 No
10 100.00 − 0.398 − 1.972 No Yes No Yes Yes No Yes 0.245 No