Discovery of YopE Inhibitors by Pharmacophore-Based Virtual Screening and Docking

Table 5

ADME and druglikeness properties of the selected ligands by QikProp.

Name	Title^a	MW^b	HB donor^c	HB acceptor^d	SASA^e	QP log HERG^f	QP log S^g	QP log Po/w^h	% Human Oral Absorption^i
L1	ZINC16525119	238.2	5	8.3	470.8	−4.616	−1.49	−0.866	60.0
L2	ZINC04982797	344.2	4	8.8	546.7	−5.136	−2.62	0.414	68.4
L3	ZINC01663005	251.2	4	9.8	481.9	−4.626	−1.40	−1.023	56.1
L4	ZINC17020779	311.3	3	8.8	573.6	−4.383	−2.79	0.626	72.0
L5	ZINC17021043	296.3	3	8.3	499.1	−4.110	−2.30	0.641	78.5
L6	ZINC01703513	283.3	3	8.8	502.5	−4.257	−1.82	0.055	67.8
L7	ZINC01205271	362.4	3	5.8	704.1	−5.648	−5.13	2.892	84.9
L8	ZINC19800113	362.4	3	5.8	680.7	−5.401	−4.74	2.797	84.2
L9	ZINC05297691	332.4	3	5.0	655.8	−5.619	−4.68	2.725	83.9

aZINC IDs.
^bMolecular weight (acceptable range: <500).
^cHydrogen bond donor (acceptable range: ≤5).
^dHydrogen bond acceptor (acceptable range: ≤10).
^eTotal Solvent Accessible Surface Area in Ų using a probe with a 1.4 Å radius (acceptable range: 300–1000).
^fPredicted IC50 value for blockage of HERG K+ channels (concern: below −5).
^gPredicted aqueous solubility, S in mol/dm⁻³ (acceptable range: −6.5–0.5).
^hPredicted octanol/water partition coefficient (acceptable range: −2–6.5).
ⁱPredicted human oral absorption on 0 to 100% scale (<25% is poor and >80% is high).