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Table 5 ADMET property prediction of thalidomide-based analogs

From: Thalidomide-based inhibitor for TNF-α: designing and Insilico evaluation

Ligand

S1

S2

S3

S4

S5

BBB+

0.8156

0.8738

0.9581

0.9629

0.5070

Caco-2

0.6604

0.7177

0.5248

0.5537

0.6472

HIA

0.8277

0.8714

0.9953

0.9790

0.9704

logpGI(substrate)

0.6860

0.6852

0.6827

0.5732

0.6142

logpGI(non-inhibitor)

0.8127

0.9923

0.9051

0.9285

0.9213

PlogS

− 2.8159

− 2.6315

− 3.0731

− 3.1513

− 3.8890

Logpapp

0.4276

0.1470

1.1293

0.6734

0.2822

AMES toxicity

Non AMES toxic

Non AMES toxic

AMES toxic

Non AMES toxic

AMES toxic

Carcinogenicity

Non-carcinogens

Non-carcinogens

Non-carcinogens

Non-carcinogens

Non-carcinogens

LD50 in rat

2.7649

2.4596

2.5553

2.1800

2.2751