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Table 5 Molecular and physicochemical descriptors calculated

From: In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Mol.

Qpos

Qneg

Qtot

Ui

Hy

AMR

TPSA (tot)

MlogP

AlogP

1

1.28

− 1.28

2.56

3

− 0.768

39.112

26.3

1.49

1.573

2

1.659

− 1.659

3.318

1

− 0.877

44.492

17.07

2.357

1.936

3

1.413

− 1.413

2.825

1

− 0.96

44.722

0

3.374

2.873

4

1.5

− 1.5

2.999

2.807

− 0.294

46.984

20.23

2.813

3.243

5

1.234

− 1.234

2.468

1.585

− 0.294

47.995

20.23

2.25

2.401

6

1.249

− 1.249

2.497

0

− 0.294

47.445

20.23

2.502

2.779

7

1.665

− 1.665

3.331

2

− 0.877

47.174

17.07

2.153

2.361

8

1.704

− 1.704

3.408

1

− 0.294

48.218

20.23

2.357

2.597

9

1.926

− 1.926

3.853

1.585

− 0.975

62.851

0

4.375

4.297

10

1.288

− 1.288

2.576

1.585

− 0.877

49.297

17.07

2.642

3.019

11

1.791

− 1.791

3.582

1

− 0.294

50.486

20.23

2.749

3.049

12

0.884

− 0.884

1.768

2.807

− 0.158

32.793

20.23

1.859

2.049

13

0.867

− 0.867

1.734

2.807

− 0.158

32.793

20.23

1.859

2.049

14

1.444

− 1.444

2.887

3

− 0.877

46.84

17.07

2.723

2.784

15

1.315

− 1.315

2.631

2.807

− 0.96

45.29

0

3.562

3.51

16

1.283

− 1.283

2.566

1.585

− 0.877

46.298

17.07

2.25

2.401

17

0.905

− 0.905

1.81

2.807

− 0.965

50.331

0

3.854

3.997

18

1.422

− 1.422

2.844

0

− 0.96

43.799

0

4.431

3.077

19

1.283

− 1.283

2.566

2

− 0.877

50.199

17.07

2.545

3.19

20

1.684

− 1.684

3.367

1.585

− 0.294

51.182

20.23

2.642

2.934

21

1.478

− 1.478

2.956

2

− 0.977

70.55

0

4.534

5.135

22

1.446

− 1.446

2.892

2

− 0.977

71.549

0

4.534

5.035

23

1.596

− 1.596

3.191

1.585

− 0.244

49.154

37.3

1.369

1.274

24

1.612

− 1.612

3.223

1

− 0.244

48.278

37.3

1.477

1.313

25

1.06

− 1.06

2.12

2.807

− 0.257

41.943

20.23

2.51

2.757

26

1.157

− 1.157

2.313

0

− 0.294

45.314

20.23

2.502

1.975

27

1.232

− 1.232

2.463

1

− 0.294

47.222

20.23

2.357

2.583

28

1.286

− 1.286

2.571

1

− 0.877

46.52

17.07

2.357

2.597

29

1.344

− 1.344

2.688

1.585

− 0.325

54.812

20.23

2.933

3.105

30

1.438

− 1.438

2.877

1.585

− 0.96

46.48

0

3.267

3.503

31

1.882

− 1.882

3.763

1.585

− 0.294

50.206

20.23

2.642

2.735

32

1.772

− 1.772

3.545

0

− 0.294

47.445

20.23

2.502

2.779

33

1.288

− 1.288

2.575

1

− 0.877

46.52

17.07

2.357

2.597

34

1.526

− 1.526

3.053

2

− 0.96

48.379

0

3.562

3.688

35

1.27

− 1.27

2.54

1

− 0.294

47.222

20.23

2.357

2.583

36

1.231

− 1.231

2.461

2

− 0.877

47.272

17.07

2.153

2.668

37

0.89

− 0.89

1.78

1.585

− 0.96

47.553

0

3.267

3.449

38

1.398

− 1.398

2.796

1

− 0.96

44.722

0

3.374

2.873

39

0.933

− 0.933

1.866

1

− 0.96

43.65

0

3.374

2.927

40

1.224

− 1.224

2.448

1.585

− 0.877

47.129

17.07

2.25

2.752

41

1.236

− 1.236

2.472

1.585

− 0.807

46.637

29.6

1.369

1.824

42

1.47

− 1.47

2.941

1

− 0.96

43.65

0

3.374

2.927

43

1.386

− 1.386

2.772

1.585

− 0.96

47.553

0

3.267

3.449

44

0.892

− 0.892

1.784

1.585

− 0.96

47.553

0

3.267

3.449

45

1.257

− 1.257

2.515

1

− 0.294

48.307

20.23

2.357

2.55

46

1.247

− 1.247

2.494

1

− 0.294

48.461

20.23

2.357

2.415

47

1.288

− 1.288

2.577

1

− 0.294

47.388

20.23

2.357

2.469

48

1.195

− 1.195

2.39

1

− 0.294

48.194

20.23

2.357

2.61

49

1.369

− 1.369

2.738

1.585

− 0.96

47.286

0

3.267

3.643

50

1.523

− 1.523

3.045

2.807

− 0.294

46.984

20.23

2.813

3.243

  1. Qpos, total positive charge; Qneg, total negative charge; Qtot, total absolute charge (electronic charge index-ECI); Ui, unsaturation index; Hy, hydrophilic factor; AMR, Ghose–Crippen molar refractivity; TPSA, topological polar surface area; MlogP, Moriguchi octanol–water partition coeff.; AlogP, Ghose–Crippen octanol–water partition coeff