2-(2H-Benzotriazol-2-yl)-4,6-di-tert-pentylphenol

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh1.463 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh94.081 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMHigh-2.748 cm/h
SwissADME--3.19 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMYes-
P-glycoprotein inhibitor IIpkCSMYes-
Blood Brain BarrieradmetSARYes-
pkCSMYes0.553 logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSMYes-1.633 logPS
Fraction unbound in humanpkCSM-0
Plasma protein bindingadmetSARHigh0.991
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMModerate0.144 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNo
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARYes-
pkCSMYes-
SwissADMEYes-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARYes-
pkCSMYes-
SwissADMEYes-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
CYP3A4 substrateadmetSARNo-
pkCSMYes-
CYP inhibitory promiscuityadmetSARYes-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARYes-
UGT catalysisadmetSARYes-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.777 ml/min/kg
Download
Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.16 kg/mol
ProTox-2325 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNNoPrediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNoPrediction-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMYes-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMLow0.102 mg/kg/day
vNN-NoPrediction mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-1.783 mol/kg (LD50)
pkCSM-1.615 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
Download
Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.16 kg/mol
ProTox-2325 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNNo Prediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNo Prediction-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMYes-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMLow0.102 mg/kg/day
vNN-No Prediction mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-1.783 mol/kg (LD50)
pkCSM-1.615 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
Download

DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.