Table 6 In silico ADMET predictions of the compounds 1–10

Absorption

 Water solubility (log mol/L)

− 4

− 4.271

− 4.229

− 3.124

− 3.578

− 4.307

− 3.453

− 4.232

− 4.44

− 4.525

 Caco2 permeability (log Papp in 10-6 cm/s)

1.116

1.125

1.129

1.408

1.42

1.172

1.408

0.613

0.64

0.661

 Intestinal absorption in humans (% Ab)

95.659

94.098

94.165

99.129

97.635

95.631

97.957

93.208

93.7

92.206

 Skin permeability (log Kp)

− 2.754

− 2.756

− 2.756

− 2.735

− 2.765

− 2.757

− 2.761

− 2.735

− 2.735

− 2.735

 P-glycoprotein substrate (Yes/No)

No

No

No

No

No

No

No

Yes

Yes

Yes

 P-glycoprotein I inhibitor (Yes/No)

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

 P-glycoprotein II inhibitor (Yes/No)

Yes

Yes

Yes

No

Yes

Yes

Yes

Yes

Yes

Yes

Distribution

 VDss in humans (log L/kg)

0.021

0.091

0.073

− 0.128

− 0.107

0.062

− 0.146

0.09

0.107

0.158

 Fraction unbound in humans (Fu)

0.042

0.045

0.047

0.123

0.13

0.003

0.139

0.096

0.067

0.061

 BBB permeability (log BB)

− 0.465

− 0.646

− 0.638

− 0.872

− 1.061

− 0.42

− 1.074

0.023

0.113

− 0.059

 CNS permeability (log PS)

− 2.477

− 2.335

− 2.358

− 2.539

− 2.975

− 2.49

− 2.992

− 2.083

− 2.208

− 2.097

Metabolism

 CYP2D6 substrate (Yes/No)

No

No

No

No

No

No

No

No

No

No

 CYP3A4 substrate (Yes/No)

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

 CYP1A2 inhibitor (Yes/No)

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

 CYP2C19 inhibitor (Yes/No)

No

No

No

No

No

Yes

No

Yes

Yes

Yes

 CYP2C9 inhibitor (Yes/No)

No

No

No

No

Yes

Yes

Yes

Yes

Yes

Yes

 CYP2D6 inhibitor (Yes/No)

No

No

No

No

No

No

No

No

No

No

 CYP3A4 inhibitor (Yes/No)

Yes

Yes

Yes

No

No

Yes

No

Yes

Yes

Yes

Excretion

 Total Clearance (log ml/min/kg)

0.358

0.185

0.092

0.387

0.101

0.388

0.242

0.128

0.191

− 0.078

 Renal OCT2 Substrate (Yes/No)

No

No

No

No

No

No

No

No

No

No

Toxicity

 AMES toxicity (Yes/No)

No

No

No

Yes

No

No

No

Yes

Yes

No

 Max. tolerated dose in humans (log mg/kg/day)

0.35

0.272

0.271

− 0.044

− 0.047

0.324

− 0.031

0.697

0.628

0.622

 hERG I inhibitor (Yes/No)

No

No

No

No

No

No

No

No

No

No

 hERG II inhibitor (Yes/No)

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

 Oral Rat Acute Toxicity (LD50) (mol/kg)

3.318

3.268

3.264

2.542

2.534

3.189

2.5

3.098

2.917

2.894

 Oral Rat Chronic Toxicity (LOAEL) (log mg/ky_bw/day)

1.207

1.021

1.031

0.89

1.041

1.259

1.014

1.271

1.354

1.291

 Hepatotoxicity (Yes/No)

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

Yes

 Skin sensitization (Yes/No)

No

No

No

No

No

No

No

No

No

No

 T. Pyriformis toxicity (log ug/L)

0.295

0.295

0.295

0.311

0.31

0.301

0.311

0.285

0.285

0.285

 Minnow toxicity (log mM)

− 2.137

− 2.544

− 2.398

0.097

− 0.443

− 3.214

− 0.472

0.082

− 0.953

− 1.2