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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