New thiazole, thiophene and 2-pyridone compounds incorporating dimethylaniline moiety: synthesis, cytotoxicity, ADME and molecular docking studies

Table 2 ADME and drug-likeness profiles of the new compounds

Molecule	Rotatable bonds	H-bond acceptors	H-bond donors	MR	TPSA	MLOGP	ESOL solubility (mol/l)	GI absorption	BBB permeant	Pgp substrate	Lipinski violations	PAINS alerts
1	4	2	1	59.52	56.13	0.89	9.14E−03	High	Yes	No	0	1
2	5	2	1	110.76	89.3	1.92	7.26E−06	High	No	No	0	1
3	5	3	1	111	101.74	1.4	4.85E−05	High	No	No	0	1
4	6	2	2	100.61	106.96	1.82	2.07E−05	High	No	No	0	1
5	7	2	3	116.88	115.7	1.99	4.49E−06	High	No	No	0	1
6	8	2	3	136.56	115.7	2.83	1.69E−07	Low	No	No	0	1
7	9	3	3	122.77	124.93	2.22	1.97E−06	Low	No	No	0	1
8a	5	2	1	94.1	56.13	2.61	5.67E−05	High	Yes	No	0	1
8b	6	3	1	95.62	65.36	2.05	9.74E−05	High	Yes	No	0	1
8c	5	2	1	94.14	56.13	2.88	2.91E−05	High	Yes	No	0	1
8d	10	4	2	134.42	94.46	2.53	2.80E−06	High	No	No	0	1
8e	11	5	2	135.95	103.69	2.01	4.69E−06	High	No	No	0	1
8f	10	4	2	134.47	94.46	2.8	1.42E−06	High	No	No	0	1
9a	3	3	1	110.48	98.84	2.11	4.61E−05	High	No	No	0	1
9b	4	4	1	112.01	108.07	1.58	7.93E−05	High	No	No	0	1
9c	3	3	1	110.53	98.84	2.37	2.36E−05	High	No	No	0	1
9d	8	5	2	150.81	137.17	2.03	3.48E−06	Low	No	No	1	1
9e	9	6	2	152.33	146.4	1.53	5.83E−06	Low	No	No	1	1
9f	8	5	2	150.85	137.17	2.3	1.76E−06	Low	No	No	1	1

ISSN: 2661-801X