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Table 5 Distribution, toxicity, half-life and drug-scores predictions for all compounds

From: Comprehensive chemical profiling of Bassia indica Wight. aerial parts extract using UPLC-ESI–MS/MS, and its antiparasitic activity in Trichinella spiralis infected mice: in silico supported in vivo study

Comps

T1/2

(h)

BBB

Cbrain/Cblood

P-gp

CYP2D6

CYP3A4

PPB

%

Ames

Carcino test

DLs

Mouse

Rat

ABZ

0.805

0.65

No

No

No

96.60

Mutagenic

 + 

-

0.68

1

0.114

0.63

Yes

No

Yes

94.87

Non-mutagenic

 + 

 + 

0.71

2

0.503

0.05

Yes

No

Yes

89.39

Mutagenic

 + 

 + 

0.81

3

0.261

0.07

Yes

No

Yes

88.70

Non-mutagenic

 + 

 + 

0.67

4

0.624

0.03

Yes

No

Yes

71.57

Mutagenic

 + 

-

0.86

5

0.482

0.04

Yes

No

Yes

71.92

Non-mutagenic

 + 

-

0.71

6

0.503

0.09

Yes

No

Yes

91.22

Mutagenic

 + 

 + 

0.80

7

0.290

0.10

Yes

No

Yes

89.70

Mutagenic

 + 

 + 

0.81

8

0.774

0.12

Yes

No

Yes

78.45

Non-mutagenic

 + 

 + 

0.87

9

0.636

0.04

Yes

No

Yes

89.81

Non-mutagenic

 + 

 + 

0.88

10

0.775

0.05

Yes

No

No

86.60

Mutagenic

 + 

 + 

1.11

11

0.705

0.03

Yes

No

Yes

65.64

Mutagenic

 + 

 + 

1.05

12

0.116

0.04

Yes

No

Yes

88.34

Mutagenic

 + 

 + 

0.64

13

0.144

0.03

Yes

No

Yes

79.76

Mutagenic

 + 

-

0.54

14

0.684

0.02

Yes

No

Yes

74.53

Mutagenic

-

 + 

-0.61

15

0.929

0.04

Yes

No

Yes

87.77

Mutagenic

 + 

 + 

0.78

16

0.946

0.04

Yes

No

Yes

84.39

Mutagenic

 + 

 + 

0.88

17

0.905

0.06

Yes

No

Yes

91.78

Non-mutagenic

 + 

-

0.97

18

0.984

0.03

No

No

Yes

100

Non-mutagenic

-

 + 

0.83

19

0.920

0.03

Yes

No

Yes

71.13

Non-mutagenic

 + 

-

0.67

  1. ABZ Albendazole, T1/2 Half-life, CYP2D6 & CYP3A4:Inhibitor/substrate hepatotoxicity, Carcino-test Carcinogenicity positive or negative, P-gp P-glycoprotein substrate, PPB Plasma Protein Binding, CBrain/Blood Penetration of the blood–brain barrier, DLs Drug Likeness Score