Skip to main content

Advertisement

Table 5 In silico ADMET profile of eugenol derivatives

From: Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study

Compound/sample Mol. Wt TPSA No. of rotatable bonds DonorHB AccptHB QPlogPo/w QPlogBB QPPMDCK QPPCaco
5a 385.44 99.69 9 4 7 2.43 0.234 2234.34 3124.44
5b 417.44 140.14 9 6 9 1.65 0.245 3345.35 2567.54
7 395.47 79.46 10 3 6 3.55 0.755 2575.35 3211.08
9a 356.37 96.89 8 3 7 2.79 0.145 3566.34 4237.75
9b 372.44 76.66 8 2 6 2.49 0.467 523.133 345.723
11 341.36 89.56 8 2 7 1.14 0.543 346.234 978.233
13a 314.33 65.00 7 1 5 3.56 1.245 393.234 967.654
13b 284.31 55.77 6 4 1 3.74 1.456 267.912 745.234
13c 284.31 55.77 6 1 4 4.24 0.387 2724.23 4120.67
13d 300.37 35.54 6 0 3 4.06 0.233 4452.45 3243.34
16 340.37 65.00 8 1 5 3.38 0.234 1234.23 2345.07
17 294.34 35.54 7 0 3 4.04 0.532 2233.12 3886.12