3-Methylisoquinoline

3-Methylisoquinoline




Predicted Absorption properties
PropertyToolInterpretationProbability/Value
Caco-2 permeabilityadmetSARYes-
pkCSMHigh1.661 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh96.581 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMLow-1.665 cm/h
SwissADME--5.27 cm/s
Predicted Distribution properties
PropertyToolInterpretationProbability/Value
P-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARYes-
pkCSMYes0.339 logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSMYes-1.969 logPS
Fraction unbound in humanpkCSM-0.317
Plasma protein bindingadmetSAR100%0.704
Subcellular localizationadmetSARLysosomes-
Steady state volume of distribution (VDss)pkCSMModerate0.051 L/Kg
Predicted Metabolism properties
PropertyToolInterpretationProbability/Value
CYP1A2 inhibitoradmetSARYes
pkCSMYes-
SwissADMEYes-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARYes-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP3A4 substrateadmetSARNo-
pkCSMNo-
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSAR0.98-
BSEP inhibitoradmetSARNo-
UGT catalysisadmetSARNo-
Predicted Excretion properties
PropertyToolInterpretationProbability/Value
Renal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.325 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-1.667 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 carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMYes-
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 Prediction-
Maximum Recommended Tolerated Dose (MRTD)pkCSMLow0.303 mg/kg/day
vNN-No Prediction mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.027 mol/kg (LD50)
pkCSM-2.088 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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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.