Skip to main content

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

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

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