Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties

Bulletin of the National Research Centre

Table 4 Predicted ADMET properties of compound 28, designed compounds and vemurafenib

	Absorption	Distribution			Metabolism							Excretion	Toxicity
					Substrate		Inhibitor
					CYP
ID	Intestinal absorption	VDss (human)	BBB permeability	CNS permeability	2D6	3A4	1A2	2C19	2C9	2D6	3A4	Total clearance	AMES toxicity
	Numeric (%absorbed)	Numeric (log L kg⁻¹)	Numeric (log BB)	Numeric (log PS)				(yes/no)				Numeric (log mL min⁻¹ kg⁻¹)	(yes/no)
28	100.000	− 0.713	− 0.761	− 2.010	No	Yes	Yes	Yes	Yes	No	Yes	0.013	No
N1	84.745	− 0.420	− 1.512	− 2.130	No	Yes	No	Yes	Yes	No	Yes	0.162	No
N2	84.490	− 1.086	− 1.034	− 3.285	No	Yes	No	Yes	Yes	No	Yes	0.288	Yes
N3	77.682	− 1.174	− 1.819	− 3.279	No	Yes	No	No	Yes	No	Yes	0.118	No
Vem	98.853	− 0.445	− 1.647	− 3.463	No	Yes	No	Yes	Yes	No	Yes	0.132	No

VDss volume of distribution, BBB blood–brain barrier, CNS central nervous system, CYP cytochrome P