Skip to main content

Table 6 Pharmacokinetic ADMET profiles of newly designed molecules, template molecule, and reference molecule

From: Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions

Molecule

BBB

CaCo2

HIA

MRTD

N1

− 0.329

1.460

100.00

0.264

N2

− 0.515

1.388

97.962

0.268

N3

1.657

− 0.224

67.746

0.506

N4

1.330

0.612

92.884

0.253

N5

− 0.235

1.527

95.364

0.292

N6

− 0.645

0.618

99.377

0.380

N7

− 1.690

0.568

96.158

0.395

N8

− 0.682

0.606

96.767

0.298

N9

− 0.661

1.206

95.543

0.317

N10

− 0.625

0.600

98.053

0.274

N11

− 0.849

0.541

97.795

0.309

N12

− 0.244

1.337

100.00

0.316

N13

− 0.832

0.658

98.614

0.258

N14

1.520

1.138

73.264

0.858

N15

1.098

− 0.323

89.430

0.263

N16

1.864

− 0.261

38.246

0.297

N17

1.637

− 0.156

59.978

0.310

N18

1.565

1.306

67.467

0.293

N19

1.763

− 0.120

65.339

0.304

N20

1.739

− 0.062

64.114

0.213

N21

1.820

− 0.097

67.286

0.267

N22

2.044

− 0.115

64.097

0.393

N23

1.952

− 0.188

63.637

0.238

N24

1.726

− 0.210

54.103

0.198

N25

1.918

− 0.261

37.023

1.153

T

1.522

1.223

74.912

0.445

R

1.162

− 0.598

83.660

0.216

  1. BBB, blood–brain barrier (Log BB); Caco2, cell absorption (Log Papp in 10−6 cm/s); HIA, human intestinal absorption (% absorbed); MRTD, maximum tolerated dose (Log mg/kg/day); T, template molecule; N, new designed molecules; R, reference molecule (dasabuvir)