Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents

Bulletin of the National Research Centre

Table 7 Predicted ADMET properties of the designed compounds

S/NO	Absorption Intestinal Absorption	Distribution BBB permeability (Log BB)	CNS permeability (Log PS)	Metabolism substrate inhibitors							Excretion Tolerance clearance	Toxicity AMES toxicity
S/NO	Absorption Intestinal Absorption	Distribution BBB permeability (Log BB)	CNS permeability (Log PS)	2D6	3A4	1A2	2C19	2C9	2D6	3A4	Excretion Tolerance clearance	Toxicity AMES toxicity
N1	83.841	− 1.571	− 3.111	NO	NO	NO	YES	YES	NO	YES	0.631	NO
N2	88.437	− 1.532	− 2.930	NO	NO	NO	YES	YES	NO	YES	0.730	NO
N3	83.763	− 1.593	− 3.112	NO	NO	YES	YES	YES	NO	YES	0.635	NO
N4	80.522	− 1.665	− 3.198	NO	NO	NO	YES	NO	NO	YES	0.695	NO
N5	80.966	− 1.839	− 3.172	NO	NO	NO	YES	NO	NO	YES	0.631	NO