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

Bulletin of the National Research Centre

Table 9 Predicted ADMET properties of the designed compounds

S/no	Absorption	Distribution		Metabolism							Excretion	Toxicity
	Intestinal (human) absorption	LogBB	LogPS	Substrate				Inhibitors			Total clearance	AMES toxicity
	Intestinal (human) absorption	LogBB	LogPS	2D6	3A4	1A2	2C19	2C9	2D6	3A4	Total clearance	AMES toxicity
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