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Table 3 ADMET prediction of Absorption, Metabolism and Toxicity of the four candidate drug compounds

From: An efficient weighted network centrality approach for exploring mechanisms of action of the Ruellia herbal formula for treating rheumatoid arthritis

 

Cp1

Cp3

Cp5

Cp6

Absorption

Caco-2 permeability

− 4.727

− 4.823

− 4.859

− 4.672

Pgp-inhibitor

0.64 Non-inhibitor

0.959 Non-inhibitor

0.007 Non-inhibitor

0.000 Non-inhibitor

Pgp-substrate

0.003 Non-substrate

0.002 Non-substrate

0.001

0.001 Non-substrate

HIA

0.719*

0.513

0.351

0.815*

Metabolism

CYP1A2 inhibitor

0.206 Non-inhibitor

0.219 Non-inhibitor

0.245 Non-inhibitor

0.508 Non-inhibitor

CYP1A2 substrate

0.089 Non-substrate

0.100 Non-substrate

0.239 Non-substrate

0.187 Non-substrate

CYP2C19 inhibitor

0.395 Non-inhibitor

0.060

0.326 Non-inhibitor

0.454 Non-inhibitor

CYP2C19 substrate

0.056 Non-substrate

0.178 Non-substrate

0.063 Non-substrate

0.059 Non-substrate

CYP2C9inhibitor

0.311 Non-inhibitor

0.459 Non-inhibitor

0.159 Non-inhibitor

0.291 Non-inhibitor

CYP2C9 substrate

0.248 Non-substrate

0.712 Substrate

0.752 Substrate

0.965 Substrate

CYP3A4 inhibitor

0.487 Non-inhibitor

0.699 Inhibitor

0.633 Inhibitor

0.321 Non-inhibitor

CYP3A4substrate

0.147 Non-substrate

0.162 Non-substrate

0.103 Non-substrate

0.05 Non-substrate

Toxicity

hERG blockers

0.194

0.292

0.349

0.142

H-HT

0.052 Negative (−)

0.029 Negative (−)

0.082 Negative (−)

0.052 Negative (−)

DILI

0.022

0.063

0.047

0.022

AMES toxicity

0.027 Negative (−)

0.038 Negative (−)

0.796 Negative (−)

0.019 Negative (−)

Rat oral acute toxicity

0.035 Low-toxicity

0.052 Low-toxicity

0.061 Low-toxicity;

0.026 Low-toxicity

Carcinogencity

0.016 Non-carcinogens

0.0596 Non-carcinogens

0.0446 Non-carcinogens

0.012 Non-carcinogens

  1. Cp: Glyceryl diacetate-2-Oleate; Cp3: hexadecanoic acid, 2,3-bis(acetyloxy)propyl ester; Cp5: glycidyl oleate; Cp6: oleoyl chloride; HIA: human intestinal absorption; H-HT: human hepatotoxicity; DILI: drug induced liver injury