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Table 5 Selected in silico ADMET properties of all the ligands, including the probability

From: Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

ADMET predicted profile — classifications

Ligands

Moscatilin

Resveratrol

Mitomycin-C

Colchicine

Paclitaxel

Shikonin

Value

Probability

Value

Probability

Value

Probability

Value

Probability

Value

Probability

Value

Probability

Ames mutagenesis

-

0.5700

-

0.8200

+

0.9100

-

0.9100

-

0.5383

+

0.5500

Acute Oral Toxicity (c)

III

0.7122

III

0.6825

I

0.7789

III

0.6116

III

0.5918

III

0.7812

Androgen receptor binding

+

0.5534

+

0.7659

+

0.8696

+

0.8697

+

0.8337

+

0.5547

Aromatase binding

-

0.5737

+

0.9242

-

0.5145

-

0.6515

+

0.6028

+

0.6380

Avian toxicity

-

 

-

 

-

 

-

 

-

 

-

 

Blood Brain Barrier

+

0.8843

-

0.6616

-

0.9649

+

0.9821

-

0.9930

-

0.4134

BCRP inhibitor

-

 

-

 

-

 

-

 

-

 

-

 

Biodegradation

-

0.8250

-

0.8750

-

0.8750

-

0.8500

-

0.8250

-

0.8750

BSEP inhibitor

-

0.6562

-

0.6594

-

0.7670

+

0.9192

+

0.9715

-

0.8073

Caco-2

+

0.7795

+

0.8398

-

0.6402

+

0.7766

-

0.9373

-

0.6593

Carcinogenicity (binary)

-

0.7714

-

0.5301

-

0.7316

-

0.8571

-

0.9286

-

0.8143

Carcinogenicity (ternary)

Non-required

0.6638

Non-required

0.5753

Danger

0.7522

Non-required

0.6626

Non-required

0.4813

Non-required

0.6524

Crustacea aquatic toxicity

+

0.5951

+

0.5600

-

0.7100

-

0.6400

+

0.5700

-

0.7700

CYP1A2 inhibition

+

0.6654

+

0.9106

-

0.5813

-

0.9045

-

0.9045

+

0.8668

CYP2C19 inhibition

+

0.7320

+

0.8052

-

0.6115

-

0.9025

-

0.9025

+

0.7648

CYP2C9 inhibition

-

0.6580

+

0.7068

-

0.7642

-

0.9071

-

0.9071

+

0.8714

CYP2C9 substrate

-

0.6120

-

0.5955

-

1.0000

-

1.0000

-

1.0000

-

0.6023

CYP2D6 inhibition

-

0.8154

-

0.9226

-

0.7464

-

0.9231

-

0.9231

+

0.6042

CYP2D6 substrate

+

0.5079

-

0.6927

-

0.8496

-

0.8323

-

0.8698

-

0.8340

CYP3A4 inhibition

-

0.8416

+

0.7539

-

0.8308

-

0.8310

-

0.8309

-

0.6708

CYP3A4 substrate

-

0.5851

-

0.7342

+

0.5998

+

0.7604

+

0.7980

-

0.5793

CYP inhibitory promiscuity

+

0.6541

+

0.8559

+

0.5204

-

0.7959

-

0.8937

+

0.7179

Eye corrosion

-

0.9598

-

0.9581

-

0.9886

-

0.9886

-

0.9872

-

0.9906

Eye irritation

+

0.8681

+

0.9960

-

0.9694

-

0.9171

-

0.9100

+

0.5625

Estrogen receptor binding

+

0.7617

+

0.9144

+

0.8905

+

0.8906

+

0.8148

+

0.5593

Fish aquatic toxicity

+

0.9115

+

0.9588

+

0.8586

+

0.7913

+

0.9852

+

0.9940

Glucocorticoid receptor binding

+

0.7529

+

0.7722

+

0.7165

+

0.8433

+

0.7632

+

0.8022

Honey bee toxicity

+

0.6820

+

0.6729

+

0.7354

+

0.5285

+

0.5672

+

0.8103

Hepatotoxicity

+

0.6250

+

0.6750

-

0.8000

+

0.8500

+

0.9500

+

0.8250

Human either-a-go-go inhibition

-

0.5785

-

0.8361

-

0.4008

-

0.4207

+

0.7442

-

0.7431

Human Intestinal Absorption

+

0.9864

+

0.9825

+

0.9381

+

0.9822

+

0.9676

+

0.9927

Human oral bioavailability

-

0.6429

-

0.6857

+

0.5857

+

0.6857

-

0.9143

-

0.6143

MATE1 inhibitor

-

0.9600

-

0.9800

-

0.8000

-

0.9800

-

0.8700

-

0.8400

Micronuclear

-

0.6741

-

0.5900

+

0.9500

+

0.6300

+

0.7300

-

0.5141

OATP1B1 inhibitor

+

0.8850

+

0.9414

+

0.9470

+

0.9308

-

0.7738

+

0.9391

OATP1B3 inhibitor

+

0.8824

+

0.9479

+

0.9355

+

0.9589

+

0.9479

+

0.9560

OATP2B1 inhibitor

-

0.8483

-

0.7145

-

0.8586

-

1.0000

-

1.0000

-

0.7124

OCT1 inhibitor

+

 

-

 

-

 

-

 

-

 

-

 

OCT2 inhibitor

-

0.9250

-

0.9088

-

0.9250

-

0.9322

-

0.9500

-

0.9000

P-glycoprotein inhibitor

-

0.8745

-

0.9537

-

0.9166

-

0.8485

+

0.7874

-

0.9107

P-glycoprotein substrate

-

0.7666

-

0.9899

+

0.9298

+

0.9713

+

0.9535

-

0.9172

PPAR gamma

+

0.5336

+

0.9289

+

0.8707

+

0.6818

+

0.8011

+

0.8189

Plasma protein binding

1.033

 

0.677

 

0.521

0.485

0.999

0.767

Subcellular localization

Mitochondria

Mitochondria

Mitochondria

Nucleus

Mitochondria

Mitochondria

Tetrahymena pyriformis

0.753

 

0.403

 

1.099

 

0.162

 

1.075

 

0.51

 

Thyroid receptor binding

+

0.8532

+

0.7160

+

0.5411

+

0.8461

+

0.7275

-

0.5853

UGT catalyzed

+

0.8000

+

0.7000

-

0.0000

-

0.0000

+

0.6000

+

0.6000

Water solubility

− 3.747

 

− 2.778

 

− 2.682

 

− 2.561

 

− 3.873

− 3.832

  1. BCRP Breast Cancer Resistant Protein, BSEP Bile Salt Export Pump, Caco-2 Cancer coli-2, CYP Cytochrome P450, MATE-1 Multidrug and Toxin Extrusion, OATP1B1 Organic Anion Transporter Protein B1, OATP1B3 Organic Anion Transporting Polypeptide 1B3, OATP2B1 Organic Anion Transporting Polypeptide 2B1, OCT Organic Cation Transporter, P-glycoprotein Permeability glycoprotein, PPAR Peroxisome Proliferator-Activated Receptor, UGT Uridine diphosphate glucuronosyltransferase