Synthesis, Molecular Docking Studies, and Antifungal Activity Evaluation of New Benzimidazole-Triazoles as Potential Lanosterol 14α-Demethylase Inhibitors

Table 3

Calculated ADME parameters of compounds 5a–5s.

Comp.	MW	RB	MV	DHB	AHB	PSA			PCaco	PM	VRT	VRF
5a	439.53	4	1372.27	1	5.5	83.23	5.43	−7.86	754.43	2	1	1
5b	464.54	5	1438.97	1	7	109.02	4.66	−8.79	156.01	2	0	1
5c	457.52	4	1388.38	1	5.5	83.23	5.67	−8.22	754.33	2	1	1
5d	518.43	4	1425.30	1	5.5	83.23	6.00	−8.72	754.38	2	2	1
5e	453.56	4	1431.21	1	5.5	83.23	5.74	−8.42	754.43	3	1	1
5f	473.97	4	1416.39	1	5.5	83.23	5.93	−8.60	754.37	2	1	1
5g	508.42	4	1465.01	1	5.5	80.43	6.39	−9.33	740.09	2	2	1
5h	475.51	4	1410.99	1	5.5	82.91	5.86	−8.58	643.17	2	1	1
5i	471.53	6	1400.25	3	7	128.41	3.79	−6.86	74.95	4	0	1
5j	453.56	5	1412.00	1	5.5	82.77	5.62	−7.82	676.16	2	1	1
5k	478.57	6	1478.70	1	7	108.56	4.85	−8.75	139.83	2	0	1
5l	471.55	5	1428.11	1	5.5	82.77	5.86	−8.18	676.08	2	1	1
5m	532.46	5	1465.03	1	5.5	82.77	6.19	−8.68	676.13	2	2	1
5n	467.59	5	1470.94	1	5.5	82.77	5.93	−8.38	676.16	3	1	1
5o	488.01	5	1456.12	1	5.5	82.77	6.12	−8.56	676.11	2	1	1
5p	522.45	5	1414.92	1	5.5	74.59	6.17	−7.94	1124.54	2	2	1
5r	489.54	5	1449.32	1	5.5	80.90	6.09	−8.56	712.34	2	1	1
5s	485.56	7	1412.81	3	7	124.13	3.93	−6.33	98.80	4	0	1

MW: Molecular weight RB: Number of rotatable bonds MV: Total solvent-accessible volume DHB: Estimated number of hydrogen bond donors AHB: Estimated number of hydrogen bond acceptors PSA: Van der Waals surface area of polar nitrogen and oxygen atoms and carbonyl carbon atoms : Predicted octanol/water partition coefficient : Predicted aqueous solubility PCaco: Predicted apparent Caco-2 cell permeability : Predicted brain/blood partition coefficient PM: Number of likely metabolic reactions VRF: Number of violations of Lipinski’s rule of five. The rules are: MW < 500, , DHB ≤ 5, AHB ≤ 10, Positive PSA value VRT: Number of violations of Jorgensen’s rule of three. The three rules are: , PCaco > 22 nm/s, PM < 7.