Synthesis of thiazoloquinolinone derivatives: molecular docking, MD simulation, and pharmacological evaluation as VEGFR-2 inhibitors

Table 5 ADMET profile of the compounds (5a–l)

Compound	Absorption		Distribution					Metabolism				Excretion	Toxicity
	Intestinal absorption (human	VDss	BBB permeability	CNS permeability	Substrate		Inhibitors	2C19	2C9	2D6	3A4	Total clearance	AMES toxicity	Hepatotoxicity
	Intestinal absorption (human	VDss	BBB permeability	CNS permeability	2D6	3A4	1A2	2C19	2C9	2D6	3A4	Total clearance	AMES toxicity	Hepatotoxicity
	Numeric (% Absorbed)	Numeric (L kg − 1)	Numeric (log BB)	Numeric (log PS)				categorical (yes/no)				Numeric (mL min − 1 kg − 1)	Categorical (Yes/No)
5a	95.518	0.231	0.014	− 1.965	No	Yes	Yes	Yes	No	No	No	0.229	Yes	No
5b	95.514	0.085	− 0.437	− 2.129	No	Yes	Yes	Yes	No	No	No	0.256	No	Yes
5c	94.759	0.06	0.006	− 2.003	No	Yes	Yes	Yes	No	No	No	0.078	No	No
5d	95.514	0.085	− 0.437	− 2.129	No	Yes	Yes	Yes	No	No	No	0.263	No	Yes
5e	93.857	0.19	0.013	− 1.85	No	Yes	Yes	Yes	No	No	No	0.161	No	Yes
5f	90.426	− 0.111	− 0.663	− 2.319	No	Yes	No	No	No	No	No	0.357	No	Yes
5 g	93.857	0.19	0.013	− 1.85	No	Yes	Yes	Yes	No	No	No	0.096	No	Yes
5 h	93.857	0.19	0.013	− 1.85	No	Yes	Yes	Yes	No	No	No	0.101	No	Yes
5i	92.633	0.038	− 0.434	− 2.154	No	Yes	No	No	No	No	No	0.109	No	No
5j	90.905	0.004	− 0.611	− 2.017	No	Yes	No	No	No	No	No	0.078	No	No
5 k	95.511	− 0.064	− 0.666	− 2.293	No	Yes	No	No	No	No	No	0.389	No	Yes
5 l	95.514	0.085	− 0.437	− 2.129	No	Yes	Yes	Yes	No	No	No	0.381	No	Yes

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