Computational pharmacokinetic analysis on some newly designed 2-anilinopyrimidine derivative compounds as anti-triple-negative breast cancer drug compounds

Bulletin of the National Research Centre

Table 4 Pharmacokinetic properties of the newly designed 2-anilinopyrimidine compounds against MDA-MB-468 cell line

No.	MW (g/mol)	nHA	nRA	HBA	HBD	MR	TPSA	iLOGP	BBB	Brenk
17a	428.59	12	8	4	2	133.05	104.84	3.77	No	1
17b	428.59	12	8	5	2	131.35	104.84	3.67	No	1
17c	425.59	12	8	4	2	133.05	104.84	3.66	No	1
17d	428.59	12	8	4	2	133.05	104.84	3.77	No	1
17f	457.59	12	9	6	2	135.23	116.12	3.53	No	1
18a	410.56	12	8	4	2	130.54	79.54	3.87	No	1
18b	439.55	12	9	6	2	132.44	90.82	3.67	No	0
18c	410.56	12	8	4	2	130.27	79.54	3.97	No	1
17h	428.59	12	8	5	2	131.35	104.84	3.87	No	0
12a	410.56	12	8	4	2	130.27	79.54	3.87	No	1
12b	410.56	12	8	4	2	130.27	79.54	3.87	No	1
12c	410.56	12	8	4	2	130.27	79.54	3.97	No	1
12d	439.55	12	9	6	2	132.44	90.82	3.67	No	0
12e	410.56	12	8	4	2	130.27	79.54	3.97	No	1

MW molecular weight (< 500mg/mol), nAH number of aromatic heavy atoms, nRB number of rotatable bonds, HBA hydrogen bond acceptors, HBD hydrogen bond donors, MR molecular refractivity, TPSA topological polar surface area, BBB blood-brain barrier