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Table 4 ADMET/Pharmacokinetics properties of selected ligands with highest binding affinity

From: 2D QSAR, design, docking study and ADMET of some N-aryl derivatives concerning inhibitory activity against Alzheimer disease

Selected compounds

APD

Properties

Parameters

Measurement

1

2

8

16

Donepezil

Absorption

Water solubility

Numeric (log mol/L)

− 2.399

− 1.706

− 2.011

− 3.907

− 4.632

 

CaCO2 permeability

Numeric (log Papp in 10–6 cm/s)

0.043

1.186

− 0.111

− 0.428

1.321

 

Intestinal absorption (human)

Numeric (% Absorbed)

89.051

94.978

83.024

83.014

92.768

 

Skin Permeability

Numeric (log Kp)

− 2.79

− 2.962

− 2.601

− 2.743

− 2.647

Distribution

VDss (human)

Numeric (log L/kg)

− 0.202

0.167

− 0.16

− 0.229

1.179

 

Fraction unbound (human)

Numeric (Fu)

0.214

0.427

0.256

0.049

0.01

 

BBB permeability

Numeric (log BB)

− 0.633

− 0.197

− 0.673

− 1.69

0.479

 

CNS permeability

Numeric (log PS)

− 2.637

− 2.297

− 2.622

− 3.116

− 1.445

Metabolism

CYP3A4 substrate

Categorical (yes/no)

Yes

Yes

Yes

Yes

Yes

Excretion

Total clearance

Numeric (log ml/min/kg)

0.367

0.162

0.366

0.464

0.994

Toxicity

AMES toxicity

Categorical (yes/no)

Yes

Yes

Yes

Yes

No

 

Max. tolerated dose (human)

Numeric (log mg/kg/day)

0.187

0.082

0.156

− 1.149

− 0.171

 

Hepatotoxicity

Categorical (yes/no)

No

No

No

No

Yes

 

Skin sensitisation

Categorical (yes/no)

No

No

No

No

No