TABLE 2.

QikProp properties of the 17 shortlisted lead molecules using Schrodinger version 9.0

Lead moleculesa	QP log Po/wb	QP log Sc	Mrd	QP log HERGe	No. of metabf	HAg	HDh	Human oral absorptioni
								%
MB22184	2.042	−2.586	203.1	−4.103	3	1.7	1.0	60.2
MB9055	1.828	−1.647	226.2	−4.384	2	3.7	1.0	59.3
MB16877	−0.937	−0.252	166.1	−1.810	4	5.2	1.0	61.7
MB16695	0.865	−2.194	230.2	−5.264	2	6.0	3.0	80.1
MB2306	0.615	−2.953	279.3	−5.085	1	6.9	3.0	67.5
MB21833	−0.280	−1.064	200.1	−1.366	2	3.7	2.0	37
MB22680	1.439	−2.113	183.1	−3.818	4	2.7	1.0	77.3
MB14654	−0.766	−0.017	157.1	−1.417	3	3.5	2.0	55.99
ZINC05818427	0.957	−1.12	175.2	−4.838	6	2.5	3.0	78.1
ZINC20351904	2.478	−3.196	302.8	−5.978	1	5.5	1.5	80
ZINC12530372	0.185	−0.933	195.2	−4.444	3	5.5	1.0	70
ZINC08733382	1.154	−1.000	234.3	−5.234	2	4.5	2.0	59
ZINC15076564	1.802	−2.185	328.4	−3.594	2	7.2	2.0	73.2
ZINC05818387	0.756	−0.969	175.2	−4.830	4	2.5	3.0	72.3
ZINC21953304	0.849	−0.966	175.2	−4.513	3	2.5	3.0	76.2
ZINC35233532	−0.523	−0.383	228.2	−0.858	2	7.2	2.0	66.1
ZINC32110629	1.977	−1.791	258.3	−4.052	4	2.75	1.0	79.1

^a Ligand IDs are of the Maybridge database and ZINC database.

^b Predicted octanol/water partition co-efficient log P (acceptable range, −2.0 to 6.5).

^c Predicted aqueous solubility; S in mol/liter (acceptable range, −6.5 to 0.5).

^d Molecular weight (<500).

^e Predicted IC₅₀ value for blockage of HERG K⁺ channels (acceptable range, below −5.0).

^f Number of metabolic reactions (from 1 to 8).

^g Hydrogen bond acceptors (<10).

^h Hydrogen bond donors (<5).

ⁱ Percentage of human oral absorption <25% is poor and >80% is high).