Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents

Bulletin of the National Research Centre

Table 8 Predicted ADMET properties of the designed chromen-2-ones

S/nos	Intestinal (human) absorption	Distribution		Metabolism							Total clearance	AMES toxicity
		Distribution		Substrate			CYP	Inhibitors
		log BB	logPS	2D6	3A4	1A2	2C19	2C9	2D6	3A4
1.	92.714	− 0.199	− 1.989	No	Yes	No	Yes	Yes	Yes	Yes	0.669	Yes
2.	92.52	− 0.087	− 1.886	No	Yes	No	Yes	No	Yes	Yes	0.547	Yes
3.	93.818	− 0.307	− 2.062	No	Yes	No	No	No	No	Yes	0.618	Yes
4.	94.727	− 1.311	− 2.108	Yes	Yes	No	Yes	Yes	No	Yes	0.817	Yes
5.	92.949	− 0.286	− 1.962	No	Yes	No	No	No	No	Yes	0.829	Yes
6.	93.876	− 0.442	− 2.279	No	Yes	No	No	Yes	Yes	Yes	0.727	No
7.	93.605	− 0.359	− 2.149	No	Yes	No	No	No	No	Yes	0.708	Yes
8.	95.354	− 0.457	− 2.220	No	Yes	No	Yes	No	No	Yes	0.882	No
9.	93.338	− 0.308	− 2.053	No	Yes	No	No	No	No	Yes	0.855	Yes
10.	94.033	− 0.340	− 2.161	No	Yes	No	No	Yes	No	Yes	0.661	Yes
11.	95.698	− 1.309	− 2.692	No	Yes	No	Yes	Yes	No	Yes	0.472	No
12.	97.519	− 1.511	− 2.564	No	Yes	No	Yes	No	No	Yes	0.861	No