Prediction of drug-like properties of the lead molecules by QikProp Maestro 11.2 molecular docking suite^a.

S. no.	Sample ID	QP log Po/w (−2.0 to 6.5)	QP log HERG (acceptable range: above −5.0)	QPP Caco (nm s−1) (<25 is poor, >500 is good)	QP log BB (−3 to 1.2)	QPP MDCK (nm s−1) (<25 is poor, >500 is good)	QP log Kp (−8.0 to −0.1)	QP log Khsa (acceptable range: −1.5 to 1.5)	Percentage human oral absorption (<25% is low, >80% is high)
1	5a	2.318	−4.879	411.852	−1.037	150.21	−2.226	0.068	89.62
2	5b	2.317	−4.876	411.352	−1.138	168.31	−2.998	0.071	89.67
3	5c	2.798	−4.768	376.133	−0.787	373.182	−2.967	0.168	90.32
4	5d	2.762	−4.789	376.164	−0.767	465.314	−3.012	0.207	90.67
5	5e	2.497	−4.766	318.637	−0.982	154.32	−2.997	0.209	89.13
6	5f	2.231	−4.812	399.258	−0.813	199.87	−2.175	0.098	88.32
7	6a	2.499	−5.612	417.253	−1.040	192.330	−2.998	0.072	88.48
8	6b	2.499	−5.538	417.07	−1.141	192.141	−3.084	0.073	88.47
9	6c	2.804	−5.622	417.156	−0.798	473.982	−3.057	0.177	90.26
10	6d	2.881	−5.654	417.294	−0.791	509.985	−3.059	0.2	90.71
11	6e	2.621	−5.632	417.097	−0.984	192.252	−3.086	0.219	89.19
12	6f	2.497	−5.602	413.143	−0.870	292.220	−2.992	0.102	88.40

^aLigand CID, PubChem IDs of the lead molecules; Ligand STOCK, Updated library of natural compounds, InterBioScreen (IBS) library; Predicted IC₅₀ value for blockage of HERG K⁺ channels (acceptable range: above −5.0); QPP Caco, predicted apparent Caco-2 cell permeability in nm s⁻¹ (<25 is poor, >500 is good). Caco-2 cells are a model of the gut-blood barrier; QP log BB, predicted brain/blood partition coefficient; QPP MDCK, predicted apparent MDCK cell permeability in nm s⁻¹ (<25 is poor, >500 is good). MDCK cells are considered to be a good mimic of the blood–brain barrier; QP log K_p, predicted skin permeability; QP log K_hsa, prediction of binding to human serum albumin (acceptable range: −1.5 to 1.5); percentage human oral absorption (<25% is low, >80% is high).