Table 3.

Physicochemical and pharmacokinetic properties of the studied ligands.

cpd	MW	PSA	Rule of Five	% h Oral Abs	QPP Caco	QP logBB	QP logHERG
9c	297.371	95.123	0	76.996	209.196	−1.454	−4.882
10a	257.35	89.372	0	60.538	67.277	−1.064	−5.688
12c	331.389	93.581	0	80.227	228.807	−1.242	−5.54
14b	384.247	111.98	0	72.068	134.213	−1.639	−6.072
AAZ	222.236	133.243	0	44.375	35.654	−1.802	−3.791

MW: molecular weight; PSA: Van der Waals surface area of polar nitrogen and oxygen atoms and carbonyl carbon atoms (7–200); Rule Of Five: Number of violations of Lipinski rule of five; h Oral Abs: human oral absorption (1, 2, or 3 for low, medium, or high); % h OralAbs: Predicted human oral absorption on a 0–100% scale; QPPCaco: Predicted apparent Caco-2 cell permeability in nm/s. Caco-2 cells are a model for the gut–blood barrier (500 great); QPlogBB: Predicted brain/blood partition coefficient (−3.0 to 1.2); QPlogHERG: Predicted IC₅₀ value for the blockage of HERG K⁺ channels (concern below −5).