Table 1 ADMET data for compounds 1–4

Absorption

Blood–Brain Barrier

BBB + 

0.5641

0.7761

0.783861

0.855371

Human Intestinal Absorption

HIA + 

0.7199

0.863

0.763

0.8758

Caco-2 Permeability

Caco2-

0.8307

0.8353

0.843653

0.920618

P-glycoprotein Substrate

Substrate

0.5382

0.7801

0.787901

0.859779

P-glycoprotein Inhibitor

Non-inhibitor

0.9377

0.8511

0.859611

0.938031

Non-inhibitor

0.9639

0.781

0.78881

0.860771

Renal Organic Cation Transporter

Non-inhibitor

0.9307

0.8312

0.839512

0.916099

Subcellular localization

Mitochondria

0.7339

0.8699

0.878599

0.958752

Aqueous solubility

-3.144

-4.3883

-4.43218

-4.83652

Caco-2 Permeability

-0.076

1.5443

1.559743

1.702035

CYP450 2C9 Substrate

Non-substrate

0.8339

0.8258

0.834058

0.910147

CYP450 2D6 Substrate

Non-substrate

0.9096

0.8973

0.906273

0.98895

CYP450 3A4 Substrate

Non-substrate

0.7205

0.7901

0.798001

0.870801

CYP450 1A2 Inhibitor

Non-inhibitor

0.5914

0.9169

0.926069

1.010552

CYP450 2C9 Inhibitor

Non-inhibitor

0.5591

0.9071

0.916171

0.999751

CYP450 2D6 Inhibitor

Non-inhibitor

0.9575

0.9485

0.957985

1.04538

CYP450 2C19 Inhibitor

Non-inhibitor

0.8017

0.9025

0.911525

0.994681

CYP450 3A4 Inhibitor

Non-inhibitor

0.9078

0.8695

0.878195

0.958311

CYP Inhibitory Promiscuity

Low CYP Inhibitory Promiscuity

0.9568

0.9046

0.913646

0.996996

Human Ether-a-go-go-Related Gene Inhibition

Weak inhibitor

0.9721

0.9582

0.967782

1.056071

Non-inhibitor

0.9152

0.813

0.82113

0.89604

AMES Toxicity

Non-AMES toxic

0.9127

0.849

0.85749

0.935717

Carcinogens

Non-carcinogens

0.9582

0.9394

0.948794

1.03535

Fish Toxicity

High FHMT

0.9615

0.9924

1.002324

1.093764

Tetrahymena Pyriformis Toxicity

High TPT

0.9583

0.985

0.99485

1.085608

Honeybee Toxicity

High HBT

0.5796

0.8437

0.852137

0.929876

Biodegradation

Not readily biodegradable

0.8051

0.962

0.97162

1.060259

Acute Oral Toxicity

II

0.602

0.8316

0.839916

0.91654

Carcinogenicity (Three-class)

Non-required

0.6954

0.5962

0.602162

0.657096

Rat Acute Toxicity

2.6213

2.3902

2.414102

2.634335

Fish Toxicity

0.526

0.8147

0.822847

0.897913

Tetrahymena Pyriformis Toxicity

0.386

0.9588

0.968388

1.056732

Drug likeness

0

0

0

0

No. H-bond acceptors

3

3

3

3

No. H-bond donors

2

2

2

2

Fraction Csp3

Saturation fraction

0.9

0.9

0.909

0.991926

Molar reactivity

MR

136.91

136.91

138.0165

150.6074

Topological surface area

TPSA

57.53

57.53

58.1053

63.40611

Log P

Lipophilicity

3.95

3.95

3.9794

4.342432

Log S

Solubility

-7.23

-7.23

-7.3932

-7.06766

Lipinski No. violations

1

1

1

1

Ghose No. violations

3

3

3

3

Veber No. violations

0

0

0

0

Egan No. violations

1

1

1

1

Muegge No. violations

1

1

1

1

Bioavailability Score

0.85

0.85

0.85

0.853

PAINS #alerts

0

0

0

0

Brenk #alerts

1

1

1

1