4,5-Epoxydec-2(trans)-enal

4,5-Epoxydec-2(trans)-enal




Predicted Absorption properties
PropertyToolInterpretationProbability/Value
Caco-2 permeabilityadmetSARYes-
pkCSM-- cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSM-- %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSM-- cm/h
SwissADME--5.88 cm/s
Predicted Distribution properties
PropertyToolInterpretationProbability/Value
P-glycoprotein substrateadmetSARNo-
pkCSM--
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSM--
P-glycoprotein inhibitor IIpkCSM--
Blood Brain BarrieradmetSARYes-
pkCSM-- logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSM-- logPS
Fraction unbound in humanpkCSM--
Plasma protein bindingadmetSAR100%0.722
Subcellular localizationadmetSARPlasma membrane-
Steady state volume of distribution (VDss)pkCSM-- L/Kg
Predicted Metabolism properties
PropertyToolInterpretationProbability/Value
CYP1A2 inhibitoradmetSARYes
pkCSM--
SwissADMENo-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARNo-
pkCSM--
SwissADMENo-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARNo-
pkCSM--
SwissADMENo-
vNNNo Prediction-
CYP2C9 substrateadmetSARYes-
CYP2D6 inhibitoradmetSARNo-
pkCSM--
SwissADMENo-
vNNNo Prediction-
CYP2D6 substrateadmetSARNo-
pkCSM--
CYP3A4 inhibitoradmetSARNo-
pkCSM--
SwissADMENo-
vNNNo-
CYP3A4 substrateadmetSARNo-
pkCSM--
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSAR0.94-
BSEP inhibitoradmetSARNo-
UGT catalysisadmetSARNo-
Predicted Excretion properties
PropertyToolInterpretationProbability/Value
Renal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSM--
Total clearancepkCSM-- ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.488 kg/mol
Acute oral toxicity classadmetSARIII-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeYes-
HepatotoxicityadmetSARNo-
pkCSM--
vNNNo Prediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNo Prediction-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSM--
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSM--
Mitochondrial Membrane Potential (MMP)vNNNo Prediction-
Maximum Recommended Tolerated Dose (MRTD)pkCSM-- mg/kg/day
vNN-No Prediction mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-- mol/kg (LD50)
pkCSM-- mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSM--
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FCCP is a repository of fragrance chemicals used in children’s products compiled and curated from published scientific literature. We are not responsible for any errors or omission of any chemicals or published scientific studies that reported fragrance chemicals used in children’s products. The users are advised to exercise their own judgement while using our resource. Importantly our goal is to build this resource on fragrance chemicals used in children’s products to enable future research towards better understanding of the hazardous potential of these chemicals and to frame better policy decisions. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.