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Table 1 In Silico ADME studies

From: Effect of Voacamine upon inhibition of hypoxia induced fatty acid synthesis in a rat model of methyln-nitrosourea induced mammary gland carcinoma

Property

Model Name

Predicted Value

Unit

Absorption

Water solubility

-2.902

Numeric (log mol/L)

Absorption

Caco2 permeability

1.292

Numeric (log Papp in 10−6 cm/s)

Absorption

Intestinal absorption (human)

100

Numeric (% Absorbed)

Absorption

Skin Permeability

−2.735

Numeric (log Kp)

Absorption

P-glycoprotein substrate

Yes

Categorical (Yes/No)

Absorption

P-glycoprotein I inhibitor

Yes

Categorical (Yes/No)

Absorption

P-glycoprotein II inhibitor

Yes

Categorical (Yes/No)

Distribution

VDss (human)

0.808

Numeric (log L/kg)

Distribution

Fraction unbound (human)

0.432

Numeric (Fu)

Distribution

BBB permeability

−1.032

Numeric (log BB)

Distribution

CNS permeability

−1.851

Numeric (log PS)

Metabolism

CYP2D6 substrate

No

Categorical (Yes/No)

Metabolism

CYP3A4 substrate

Yes

Categorical (Yes/No)

Metabolism

CYP1A2 inhibitor

No

Categorical (Yes/No)

Metabolism

CYP2C19 inhibitor

Yes

Categorical (Yes/No)

Metabolism

CYP2C9 inhibitor

Yes

Categorical (Yes/No)

Metabolism

CYP2D6 inhibitor

No

Categorical (Yes/No)

Metabolism

CYP3A4 inhibitor

No

Categorical (Yes/No)

Excretion

Total Clearance

0.552

Numeric (log ml/min/kg)

Excretion

Renal OCT2 substrate

No

Categorical (Yes/No)

Toxicity

AMES toxicity

Yes

Categorical (Yes/No)

Toxicity

Max. tolerated dose (human)

0.256

Numeric (log mg/kg/day)

Toxicity

hERG I inhibitor

No

Categorical (Yes/No)

Toxicity

hERG II inhibitor

Yes

Categorical (Yes/No)

Toxicity

Oral Rat Acute Toxicity (LD50)

2.263

Numeric (mol/kg)

Toxicity

Oral Rat Chronic Toxicity (LOAEL)

−0.32

Numeric (log mg/kg_bw/day)

Toxicity

Hepatotoxicity

Yes

Categorical (Yes/No)

Toxicity

Skin Sensitisation

No

Categorical (Yes/No)

Toxicity

T.Pyriformis toxicity

0.285

Numeric (log ug/L)

Toxicity

Minnow toxicity

−0.218

Numeric (log mM)