Table 4.

The ADME properties of molecules 2a, 2b, 2c, and 2d using QiKProp module (schrödinger 10.9, LLC, NY) running in normal mode.

		Compounds				Recommended values
		2a	2b	2c	2d
ADMET parameters	Mol_MW	258.334	278.334	278.334	278.334	130–725
	Dipole	3.823	2.202	3.180	1.282	1.0–12.5
	QPlogPoct++	11.033	10.857	13.055	12.928	8.0–35
	QPlogPo/w	4.079	4.057	3.443	3.443	− 2.0–6.5
	QPlogS	− 4.215	− 4.468	− 4.216	− 4.216	− 6.0–0.5
	QPlogBB	− 0.090	− 0.528	− 0.704	− 0.704	− 3–1.2
	QPlogKhsa	0.298	0.388	0.216	0.216	− 1.5–1.5
	Percent human oral absorption	100	100	100	100	> 80% is high < 25% is low
	PSA	33.4	51.9	56.0	56.0	7–200
	Rule of five	0	0	0	0	< 4
	Rule of three	0	0	0	0	< 3

Mol Mw: molecular weight of the molecule. Dipole: computed dipole moment of the molecule. QPlogPoct++: predicted octanol/gas partition coefficient. QPlogPo/w: predicted octanol/water partition coefficient. QPlogS: predicted aqueous solubility, S in mol dm⁻³. QPlogBB: predicted brain/blood partition coefficient. QPlogKhsa: prediction of binding to human serum albumin. Percent Human Oral Absorption: predicted human oral absorption on a 0–100% scale. PSA: van der Waals surface area of polar nitrogen and oxygen atoms and carbonyl carbon atoms. Rule of five: number of violations of Lipinski rule of 5. Rule of three: number of violations of Jorgensen’s rule of 5.