Table 3.

ADME and Toxicity properties of selected compounds by Qikprop analysis

Compound namea	Molecular weight (g/mol)b	QPlogo/wc	QPlogSd	QPlog HERGe	QPlogBBf	#metab ± g	QPlogKhsah	%human oral absorptioni
Vadadustat	306.70	2.75	−4.31	−3.55	−1.696	3	−0.131	66.68
Fenbufen	254.28	3.19	−4.89	−3.48	−1.054	2	−0.169	81.72
Compound A	287.27	2.16	−2.78	−3.22	−1.638	4	−0.402	67.672
Compound B	301.29	1.79	−2.65	−3.49	−1.598	4	−0.619	67.63
Compound C	321.71	2.64	−3.64	−3.40	−1.573	4	−0.299	69.37
Compound D	271.27	2.22	−3.02	−3.30	−1.595	4	−0.326	67.21

^aLigand name

^bMolecular weight of the compound (acceptable range: 130–725 g/mol)

^cpredicted octanol/water partition co-efficient logP (acceptable range: −2.0 to 6.5)

^dPredicted aqueous solubility; S in Mol/L (acceptable range: −6.5 to 0.5)

^epredicted IC50 value for blockage of HERG K⁺ channels (acceptable range: below −5.0)

^fpredicted blood brain barrier (BBB) permeability (acceptable range: −3.0 to 1.2)

^gnumber of likely metabolic reactions (range: 1 to 8)

^hpredicted Human serum albumin binding (acceptable range: −1.5 to 1.5)

ⁱpercentage of human oral absorption (< 25% is poor and > 80% is high)