Table 8.

ADMET in silico prediction of thymol and carvacrol.

Compounds

Absorption

Distribution

Metabolism

Excretion

Toxicity

Intestinal absorption (human)

VDss (human)

BBB permeability

CNS permeability

Substrate

Inhibitor

Total clearance

AMES toxicity

CYP

2D6

3A4

1A2

2C19

2C9

2D6

3A4

Numeric (%absorbed)

Numeric (log L/kg)

Numeric (log BB)

Numeric (log PS)

Categorical (yes/no)

Numeric (log ml/min/kg)

Categorical (yes/no)

Carvacrol

97.834

0.515

0.676

−2.423

No

No

No

No

No

No

No

−0.004

No

Thymol

90.843

0.512

0.407

−1.664

No

No

Yes

No

No

No

yes

0.211

No