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Table 14 Physicochemical and ADME properties (pharmacokinetics) of designed parthenolide compounds against the MDA-MB-231 cell line

From: QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

S/No MW (g/mol) nAH nRB HBA HBD MR TPSA (Å2) iLOGP BBB PAINS Brenk
1 496.9 6 6 8 0 119.86 65.13 4.02 NO 0 4
2 492.49 6 6 8 2 123.66 117.17 3.41 NO 0 5
3 492.39 6 5 5 1 129.24 91.15 4.33 NO 0 5
4 493.38 6 5 6 1 126.86 85.36 3.9 NO 0 4
5 488.48 6 6 9 1 121.69 102.43 3.23 NO 0 4
6 581.29 6 5 5 1 134.62 91.15 4.15 NO 0 5
7 492.39 6 5 5 1 129.24 91.15 3.91 NO 0 5
8 476.53 6 5 7 0 121.98 103.93 4.08 NO 0 5
9 489.2 6 5 5 0 133.01 65.13 0 NO 0 5
10 460.47 6 6 8 0 116.26 74.36 3.45 NO 0 4
11 442.26 6 5 7 0 117.94 65.13 0.00 NO 0 5
12 458.93 6 6 6 0 121.35 74.36 4.02 NO 0 4
13 582.28 6 6 6 0 131.74 74.36 4.24 NO 0 4
14 596.30 6 6 6 0 136.71 74.36 4.65 NO 0 4
15 521.39 6 6 7 1 131.79 102.43 3.67 NO 0 4
  1. MW, molecular weight (< 500 mg/mol); nAH, number of aromatic heavy atoms; nRB, rotatable bonds; HBA, hydrogen bond acceptors; HBD, hydrogen bond donors; MR, molecular refractivity; TPSA, topological polar surface area; BBB, blood–brain barrier