2,3-Bis(4-hydroxyphenyl)-propionitrile

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARNo-
pkCSMLow0.876 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh91.904 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARNo-
Log Kp (Skin permeation)pkCSMHigh-2.709 cm/h
SwissADME--5.73 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARNo-
pkCSMModerate0.032 logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSMModerate-2.032 logPS
Fraction unbound in humanpkCSM-0.14
Plasma protein bindingadmetSARModerate0.806
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMModerate0.318 L/Kg
MetabolismCYP1A2 inhibitoradmetSARYes
pkCSMYes-
SwissADMEYes-
vNNNo-
CYP2C19 inhibitoradmetSARYes-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARYes-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2D6 substrateadmetSARYes-
pkCSMNo-
CYP3A4 inhibitoradmetSARYes-
pkCSMNo-
SwissADMEYes-
vNNNo-
CYP3A4 substrateadmetSARNo-
pkCSMYes-
CYP inhibitory promiscuityadmetSARYes-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARNo-
UGT catalysisadmetSARYes-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.153 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.736 kg/mol
ProTox-NA mg/kg
Acute oral toxicity classadmetSARIII-
ProToxNA-
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
vNNNo-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.514 mg/kg/day
vNN-987 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.402 mol/kg (LD50)
pkCSM-1.82 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.736 kg/mol
ProTox-1830 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox4-
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-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.514 mg/kg/day
vNN-987 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.402 mol/kg (LD50)
pkCSM-1.82 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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