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Table 6 All descriptors are generated by the Quickprop software of Schrödinger

From: Hybrid caffeic acid derivatives as monoamine oxidases inhibitors: synthesis, radical scavenging activity, molecular docking studies and in silico ADMET analysis

Sr. no

Mol. wt

TPSA

No. of rotatable bonds

DonorHB

AccptHB

QPlogPo/w

QPlogBB

QPPMDCK

QPPCaco

1.

334.71

115.38

4

3

5

1.773

− 2.173

36.004

38.398

2.

334.71

115.38

4

3

5

2.391

1.258

263.91

226.62

3.

334.17

69.55

3

3

4

3.31

1.363

32.746

78.746

4.

273.26

69.55

3

3

4

2.061

1.307

176.66

226.74

5.

305.33

69.55

3

3

4

2.786

1.476

120.18

270.07

6.

314.29

93.07

6

2

6

1.498

2.105

35.928

88.37

7.

326.35

76.00

7

2

4

3.421

1.451

222.06

476.59

8.

312.37

66.76

5

2

4

3.578

1.216

258.22

547.98

9.

272.26

86.99

4

3

4

1.546

1.759

57.484

136.50

10.

207.23

69.55

3

3

4

1.086

1.233

147.94

327.31

11.

306.32

66.76

4

2

4

3.217

1.222

208.85

450.32

12.

318.41

66.76

5

2

3

3.783

1.237

225.48

483.39