Computational evaluation of potent 2-(1H-imidazol-2-yl) pyridine derivatives as potential V600E-BRAF inhibitors

Egyptian Journal of Medical Human Genetics

Table 6 Predicted the pharmacokinetic properties of the selected compounds

Absorption		Distribution			Metabolism							Excretion	Toxicity
					Substrate				Inhibitor
					CYP
SN	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)
14	97.757	0.021	−1.735	−2.135	No	No	No	Yes	Yes	No	Yes	0.538	No
21	95.444	0.018	−1.43	−2.292	No	No	No	Yes	Yes	No	Yes	0.719	No
26	96.367	0.014	−1.614	−2.148	No	No	No	Yes	Yes	No	Yes	0.841	No
30	90.429	−0.013	−1.496	−2.295	No	No	No	Yes	Yes	No	Yes	0.667	Yes
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