Table 2 ADMET analysis of selected polyphenols

LogS

-3.665

-3.805

-3.921

-3.624

LogD

0.9

1.058

2.82

2.233

LogP

1.747

1.862

2.742

2.656

Pgp-Inhibitor

0.004

0.019

0.284

0.004

Pgp-Substrate

0.006

0

0.014

0.011

HIA

0.035

0.914

0.06

0.008

F(20%)

0.977

0.999

0.011

0.856

F(30%)

0.999

1

0.171

0.993

Caco-2

-5.653

-6.608

-4.834

-4.974

MDCK

6.38E-06

4.56E-06

1.63E-05

9.07E-06

BBB

0.006

0.006

0.103

0.009

PPB

92.77%

87.88%

99.80%

97.86%

VDss

0.633

0.521

0.369

0.522

Fu

10.35%

8.26%

1.05%

4.41%

CYP1A2-Inhibitor

0.846

0.239

0.593

0.972

CYP1A2-Substrate

0.108

0.071

0.758

0.11

CYP2C19-Inhibitor

0.027

0.026

0.287

0.181

CYP2C19-Substrate

0.037

0.035

0.12

0.046

CYP2C9-Inhibitor

0.574

0.566

0.661

0.653

CYP2C9-Substrate

0.32

0.204

0.906

0.867

CYP2D6-Inhibitor

0.098

0.013

0.037

0.722

CYP2D6-Substrate

0.169

0.185

0.895

0.283

CYP3A4-Inhibitor

0.187

0.098

0.674

0.697

CYP3A4-Substrate

0.025

0.106

0.517

0.08

CL

7.716

16.556

13.839

6.868

T12

0.945

0.928

0.948

0.905

hERG

0.145

0.102

0.214

0.07

H-HT

0.099

0.235

0.475

0.098

DILI

0.982

0.905

0.895

0.979

Ames

0.482

0.153

0.234

0.672

ROA

0.022

0.032

0.896

0.156

FDAMDD

0.557

0.113

0.776

0.109

SkinSen

0.943

0.971

0.958

0.856

Carcinogenicity

0.028

0.023

0.706

0.097

EC

0.008

0.003

0.007

0.009

EI

0.93

0.933

0.792

0.929

Respiratory

0.065

0.02

0.951

0.09

BCF

0.939

0.974

0.8

0.986

IGC50

3.885

4.154

5.077

4.386

LC50

4.982

5.144

6.191

5.223

LC50DM

5.272

5.596

5.194

5.205

NR-AR

0.006

0.006

0.807

0.008

NR-AR-LBD

0.152

0.087

0.787

0.371

NR-AhR

0.968

0.782

0.596

0.967

NR-Aromatase

0.889

0.691

0.619

0.941

NR-ER

0.918

0.846

0.6

0.959

NR-ER-LBD

0.985

0.991

0.624

0.985

NR-PPAR-gamma

0.954

0.865

0.957

0.963

SR-ARE

0.769

0.561

0.891

0.873

SR-ATAD5

0.292

0.109

0.647

0.612

SR-HSE

0.535

0.941

0.884

0.557

SR-MMP

0.962

0.968

0.871

0.968

SR-p53

0.903

0.712

0.906

0.921

MW

318.04

458.08

368.13

286.05

Vol

291.557

425.17

381.036

273.977

Dense

1.091

1.077

0.966

1.044

nHA

8

11

6

6

nHD

6

8

2

4

TPSA

151.59

197.37

93.06

111.13

nRot

1

4

8

1

nRing

3

4

2

3

MaxRing

10

10

6

10

nHet

8

11

6

6

fChar

0

0

0

0

nRig

18

24

16

18

Flex

0.056

0.167

0.5

0.056

nStereo

0

2

0

0

NonGenotoxic_Carcinogenicity

0

0

1

0

LD50_oral

0

0

0

0

Genotoxic_Carcinogenicity_Mutagenicity

0

0

1

0

SureChEMBL

1

1

0

0

NonBiodegradable

1

1

1

1

Skin_Sensitization

8

9

8

4

Acute_Aquatic_Toxicity

0

0

2

0

Toxicophores

2

2

3

1

QED

0.371

0.212

0.548

0.546

Synth

2.733

3.74

2.426

2.375

Fsp3

0

0.136

0.143

0

MCE-18

20

87.48

14

18

Natural Product-likeness

1.698

1.65

0.722

1.546

Alarm_NMR

3

3

3

2

BMS

1

1

0

0

Chelating

2

1

2

1

PAINS

1

1

0

0

Lipinski

Accepted

Rejected

Accepted

Accepted

Pfizer

Accepted

Accepted

Accepted

Accepted

GSK

Accepted

Rejected

Accepted

Accepted

GoldenTriangle

Accepted

Accepted

Accepted

Accepted