Journal of Chemistry / 2017 / Article / Tab 3

Research Article

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.MWRBMVDHBAHBPSAPCacoPMVRTVRF

5a439.5341372.2715.583.235.43−7.86754.43211
5b464.5451438.9717109.024.66−8.79156.01201
5c457.5241388.3815.583.235.67−8.22754.33211
5d518.4341425.3015.583.236.00−8.72754.38221
5e453.5641431.2115.583.235.74−8.42754.43311
5f473.9741416.3915.583.235.93−8.60754.37211
5g508.4241465.0115.580.436.39−9.33740.09221
5h475.5141410.9915.582.915.86−8.58643.17211
5i471.5361400.2537128.413.79−6.8674.95401
5j453.5651412.0015.582.775.62−7.82676.16211
5k478.5761478.7017108.564.85−8.75139.83201
5l471.5551428.1115.582.775.86−8.18676.08211
5m532.4651465.0315.582.776.19−8.68676.13221
5n467.5951470.9415.582.775.93−8.38676.16311
5o488.0151456.1215.582.776.12−8.56676.11211
5p 522.4551414.9215.574.596.17−7.941124.54221
5r489.5451449.3215.580.906.09−8.56712.34211
5s485.5671412.8137124.133.93−6.3398.80401

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.

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