Table 2 Results of ADMET toxicity profile of guaiacol
Parameters | Guaiacol | Numerical Unit | Reference range | |
|---|---|---|---|---|
Absorption | Water solubility | − 1.11 | Numeric (log mol/L) | Solubility increased by decreasing log S |
Caco2 permeability | 1.28 | Numeric (log Papp in 10–6 cm/s) | High permeability > 0.90 | |
Intestinal absorption (human) | 94.995 | Numeric (% Absorbed) | High absorbed > 30% Poorly absorbed < 30% | |
Skin Permeability | − 2.408 | Numeric (log Kp) | Logkp > -2.5 | |
P-glycoprotein substrate | No | Categorical (Yes/No) | – | |
P-glycoprotein I inhibitor | No | Categorical (Yes/No) | – | |
P-glycoprotein II inhibitor | No | Categorical (Yes/No) | – | |
Distribution | VDss (human) | 0.004 | Numeric (log L/kg) | Log VDss is considered Low < -0.15 Log VDss is considered high > 0.45 |
Fraction unbound (human) | 0.47 | Numeric (Fu) | High > 0.45 | |
BBB permeability | 0.037 | Numeric (log BB) | - Log BB < -1 poorly distributed to the brain - Log BB > 0.3 cross the BBB | |
CNS permeability | − 2.091 | Numeric (log PS) | - Log PS < -3 unable to penetrate CNS - Log PS > -2 penetrate CNS | |
Metabolism | CYP2D6 substrate | No | Categorical (Yes/No) | This can be positively correlated to the lipophilicity of the compound to metabolism related toxicity |
CYP3A4 substrate | No | Categorical (Yes/No) | ||
CYP1A2 inhibitior | Yes | Categorical (Yes/No) | ||
CYP2C19 inhibitior | No | Categorical (Yes/No) | ||
CYP2C9 inhibitior | No | Categorical (Yes/No) | ||
CYP2D6 inhibitior | No | Categorical (Yes/No) | ||
CYP3A4 inhibitior | No | Categorical (Yes/No) | ||
Excretion | Total Clearance | 0.243 | Numeric (log ml/min/kg) | |
Renal OCT2 substrate | No | Categorical (Yes/No) | ||
Toxicity | AMES toxicity | No | Categorical (Yes/No) | |
Max. tolerated dose (human) | 1.332 | Numeric (log mg/kg/day) | Low ≤ 0.477 High > 0.477 | |
hERG I inhibitor | No | Categorical (Yes/No) | ||
hERG II inhibitor | No | Categorical (Yes/No) | ||
Oral Rat Acute Toxicity (LD50) | 1.877 | Numeric (mol/kg) | ||
Oral Rat Chronic Toxicity (LOAEL) | 2.636 | Numeric (log mg/kg_bw/day) | ||
Hepatotoxicity | No | Categorical (Yes/No) | ||
Skin Sensitisation | Yes | Categorical (Yes/No) | ||
T.Pyriformis toxicity | − 0.229 | Numeric (log ug/L) | Not toxic < —0.5 Toxic > —0.5 | |
Minnow toxicity | 1.561 | Numeric (log mM) | Highly acute toxic < —0.3 Not highly acute toxic > —0.3 | |