Icosapent ethyl

Identification

Name
Icosapent ethyl
Accession Number
DB08887  (DB06291)
Type
Small Molecule
Groups
Approved, Investigational, Nutraceutical
Description

Icosapent ethyl or ethyl eicosapentaenoic acid is a synthetic derivative of the omega-3 fatty acid eicosapentaenoic acid (EPA). It is used as adjunct therapy for severe hypertriglyceridemia (TG levels > 500 mg/dL). FDA approved on July 26, 2012.

Structure
Thumb
Synonyms
  • Eicosapentaenoic acid ethyl ester
  • Ethyl Eicosapentaenoate
  • Ethyl icosapentate
  • Ethyl-Eicosapentaenoic Acid
  • Ethyl-EPA
External IDs
AMR 101 / AMR-101 / AMR101
Prescription Products
NameDosageStrengthRouteLabellerMarketing StartMarketing End
VascepaCapsule1000 mg/1OralAmarin Pharma Inc.2012-10-01Not applicableUs
VascepaCapsule500 mg/1OralAmarin Pharma Inc.2016-09-16Not applicableUs
VascepaCapsule1000 mg/1OralAmarin Pharma Inc.2012-10-01Not applicableUs
International/Other Brands
Epadel
Categories
UNII
6GC8A4PAYH
CAS number
86227-47-6
Weight
Average: 330.5042
Monoisotopic: 330.255880332
Chemical Formula
C22H34O2
InChI Key
SSQPWTVBQMWLSZ-AAQCHOMXSA-N
InChI
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
IUPAC Name
ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILES
CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

Pharmacology

Indication

Icosapent ethyl is used as adjunct therapy to reduce triglyceride (TG) levels in adults with severe (>500 mg/dL) hypertriglyceridemia.

Structured Indications
Pharmacodynamics
Not Available
Mechanism of action

Studies suggest that EPA reduces hepatic very low-density lipoprotein triglycerides (VLDL-TG) synthesis and/or secretion and enhances TG clearance from circulating VLDL particles. Potential mechanisms of action include increased β-oxidation; inhibition of acyl-CoA:1,2-diacylglycerol acyltransferase (DGAT); decreased lipogenesis in the liver; and increased plasma lipoprotein lipase activity.

Absorption

Icosapent ethyl is de-esterfied, converted into active EPA, and then absorbed in the small intestine. It reaches peak plasma concentration in 5 hours post-oral administration. Very little (<1%) is left circulating in the plasma as EPA incorporates into phospholipids, TG's, and cholesteryl esters.

Volume of distribution

Steady state volume of distribution of active EPA is 88 L

Protein binding
Not Available
Metabolism

Once converted into active EPA, it is hepatically metabolized into acetyl Coenzyme A via beta-oxidation.

Route of elimination

Icosapent ethyl is not renally excreted

Half life

The half life of EPA is 89 hours.

Clearance

Total plasma clearance, EPA = 684 mL/hr

Toxicity

Icosapent ethyl is generally well tolerated and adverse effects are unrelated to treatment.

Affected organisms
  • Humans and other mammals
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AbciximabIcosapent ethyl may increase the anticoagulant activities of Abciximab.Approved
AcenocoumarolIcosapent ethyl may increase the anticoagulant activities of Acenocoumarol.Approved, Investigational
Acetylsalicylic acidThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Acetylsalicylic acid.Approved, Vet Approved
AloxiprinThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Aloxiprin.Experimental
AlprostadilAlprostadil may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
AlteplaseIcosapent ethyl may increase the anticoagulant activities of Alteplase.Approved
Aminosalicylic AcidThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Aminosalicylic Acid.Approved
AnagrelideIcosapent ethyl may increase the anticoagulant activities of Anagrelide.Approved
AncrodIcosapent ethyl may increase the anticoagulant activities of Ancrod.Approved, Investigational
AndrographolideAndrographolide may increase the antiplatelet activities of Icosapent ethyl.Investigational
AnistreplaseIcosapent ethyl may increase the anticoagulant activities of Anistreplase.Approved
Antithrombin III humanIcosapent ethyl may increase the anticoagulant activities of Antithrombin III human.Approved
ApixabanThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Apixaban.Approved
ArdeparinIcosapent ethyl may increase the anticoagulant activities of Ardeparin.Approved, Investigational, Withdrawn
ArgatrobanIcosapent ethyl may increase the anticoagulant activities of Argatroban.Approved, Investigational
AstaxanthinIcosapent ethyl may increase the anticoagulant activities of Astaxanthin.Investigational
AzelastineAzelastine may increase the antiplatelet activities of Icosapent ethyl.Approved
BalsalazideThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Balsalazide.Approved, Investigational
BatroxobinIcosapent ethyl may increase the anticoagulant activities of Batroxobin.Experimental
BecaplerminIcosapent ethyl may increase the anticoagulant activities of Becaplermin.Approved, Investigational
BemiparinIcosapent ethyl may increase the anticoagulant activities of Bemiparin.Approved, Investigational
BeraprostIcosapent ethyl may increase the anticoagulant activities of Beraprost.Investigational
BivalirudinIcosapent ethyl may increase the anticoagulant activities of Bivalirudin.Approved, Investigational
BrinaseIcosapent ethyl may increase the anticoagulant activities of Brinase.Experimental
BuflomedilIcosapent ethyl may increase the antiplatelet activities of Buflomedil.Experimental
ButylphthalideIcosapent ethyl may increase the antiplatelet activities of Butylphthalide.Investigational
CangrelorIcosapent ethyl may increase the anticoagulant activities of Cangrelor.Approved
CaplacizumabIcosapent ethyl may increase the anticoagulant activities of Caplacizumab.Investigational
Carbaspirin calciumThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Carbaspirin calcium.Experimental, Investigational
CertoparinIcosapent ethyl may increase the anticoagulant activities of Certoparin.Approved, Investigational
CilostazolIcosapent ethyl may increase the anticoagulant activities of Cilostazol.Approved, Investigational
Citric AcidIcosapent ethyl may increase the anticoagulant activities of Citric Acid.Approved, Nutraceutical, Vet Approved
ClopidogrelIcosapent ethyl may increase the anticoagulant activities of Clopidogrel.Approved
CloricromenIcosapent ethyl may increase the anticoagulant activities of Cloricromen.Experimental
ClorindioneIcosapent ethyl may increase the anticoagulant activities of Clorindione.Experimental
Collagenase clostridium histolyticumThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Collagenase clostridium histolyticum.Approved, Investigational
Dabigatran etexilateIcosapent ethyl may increase the anticoagulant activities of Dabigatran etexilate.Approved
DalteparinIcosapent ethyl may increase the anticoagulant activities of Dalteparin.Approved
DanaparoidIcosapent ethyl may increase the anticoagulant activities of Danaparoid.Approved, Withdrawn
DarexabanIcosapent ethyl may increase the anticoagulant activities of Darexaban.Investigational
DasatinibDasatinib may increase the anticoagulant activities of Icosapent ethyl.Approved, Investigational
DefibrotideIcosapent ethyl may increase the anticoagulant activities of Defibrotide.Approved, Investigational
Deoxycholic AcidThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Deoxycholic Acid.Approved
DersalazineThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Dersalazine.Investigational
DesirudinIcosapent ethyl may increase the anticoagulant activities of Desirudin.Approved
DesmoteplaseIcosapent ethyl may increase the anticoagulant activities of Desmoteplase.Investigational
DextranIcosapent ethyl may increase the anticoagulant activities of Dextran.Approved, Investigational, Vet Approved
Dextran 40Icosapent ethyl may increase the anticoagulant activities of Dextran 40.Approved
Dextran 70Icosapent ethyl may increase the anticoagulant activities of Dextran 70.Approved
Dextran 75Icosapent ethyl may increase the anticoagulant activities of Dextran 75.Approved
DicoumarolIcosapent ethyl may increase the anticoagulant activities of Dicoumarol.Approved
DiflunisalThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Diflunisal.Approved, Investigational
DiphenadioneIcosapent ethyl may increase the anticoagulant activities of Diphenadione.Experimental
DipyridamoleIcosapent ethyl may increase the anticoagulant activities of Dipyridamole.Approved
DitazoleIcosapent ethyl may increase the anticoagulant activities of Ditazole.Approved, Withdrawn
Drotrecogin alfaIcosapent ethyl may increase the anticoagulant activities of Drotrecogin alfa.Approved, Investigational, Withdrawn
Edetic AcidIcosapent ethyl may increase the anticoagulant activities of Edetic Acid.Approved, Vet Approved
EdoxabanIcosapent ethyl may increase the anticoagulant activities of Edoxaban.Approved
EnoxaparinIcosapent ethyl may increase the anticoagulant activities of Enoxaparin.Approved
EpinastineEpinastine may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
EplivanserinIcosapent ethyl may increase the anticoagulant activities of Eplivanserin.Investigational
eplivanserineIcosapent ethyl may increase the anticoagulant activities of eplivanserine.Investigational
EpoprostenolIcosapent ethyl may increase the anticoagulant activities of Epoprostenol.Approved
EptifibatideIcosapent ethyl may increase the anticoagulant activities of Eptifibatide.Approved, Investigational
Ethyl biscoumacetateIcosapent ethyl may increase the anticoagulant activities of Ethyl biscoumacetate.Withdrawn
Ferulic acidIcosapent ethyl may increase the anticoagulant activities of Ferulic acid.Experimental
FibrinolysinIcosapent ethyl may increase the anticoagulant activities of Fibrinolysin.Investigational
FluindioneIcosapent ethyl may increase the anticoagulant activities of Fluindione.Approved, Investigational
FondaparinuxIcosapent ethyl may increase the anticoagulant activities of Fondaparinux.Approved, Investigational
Fondaparinux sodiumIcosapent ethyl may increase the anticoagulant activities of Fondaparinux sodium.Approved, Investigational
GabexateIcosapent ethyl may increase the anticoagulant activities of Gabexate.Investigational
GlucosamineGlucosamine may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
GuacetisalThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Guacetisal.Experimental
Hemoglobin crosfumarilThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Hemoglobin crosfumaril.Experimental
HeparinIcosapent ethyl may increase the anticoagulant activities of Heparin.Approved, Investigational
HigenamineIcosapent ethyl may increase the anticoagulant activities of Higenamine.Investigational
HydroxytyrosolIcosapent ethyl may increase the antiplatelet activities of Hydroxytyrosol.Investigational
Ibritumomab tiuxetanThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Ibritumomab tiuxetan.Approved, Investigational
IbrutinibThe risk or severity of adverse effects can be increased when Ibrutinib is combined with Icosapent ethyl.Approved
IbudilastIbudilast may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
IdraparinuxIcosapent ethyl may increase the anticoagulant activities of Idraparinux.Investigational
IfenprodilIcosapent ethyl may increase the antiplatelet activities of Ifenprodil.Approved, Investigational, Withdrawn
IfetrobanIcosapent ethyl may increase the antiplatelet activities of Ifetroban.Investigational
IloprostIcosapent ethyl may increase the anticoagulant activities of Iloprost.Approved, Investigational
IndobufenIcosapent ethyl may increase the anticoagulant activities of Indobufen.Investigational
KetanserinIcosapent ethyl may increase the antiplatelet activities of Ketanserin.Investigational
LepirudinIcosapent ethyl may increase the anticoagulant activities of Lepirudin.Approved
LetaxabanIcosapent ethyl may increase the anticoagulant activities of Letaxaban.Investigational
LimaprostLimaprost may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
LinsidomineIcosapent ethyl may increase the antiplatelet activities of Linsidomine.Experimental
MelagatranIcosapent ethyl may increase the anticoagulant activities of Melagatran.Experimental
MesalazineThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Mesalazine.Approved
Methyl salicylateThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Methyl salicylate.Approved, Vet Approved
MilrinoneMilrinone may increase the antiplatelet activities of Icosapent ethyl.Approved
NadroparinIcosapent ethyl may increase the anticoagulant activities of Nadroparin.Approved, Investigational
NafamostatIcosapent ethyl may increase the anticoagulant activities of Nafamostat.Approved, Investigational
NaftopidilIcosapent ethyl may increase the antiplatelet activities of Naftopidil.Investigational
NimesulideNimesulide may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational, Withdrawn
NitroaspirinThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Nitroaspirin.Investigational
ObinutuzumabThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Obinutuzumab.Approved, Investigational
OlsalazineThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Olsalazine.Approved
Omega-3 fatty acidsOmega-3 fatty acids may increase the antiplatelet activities of Icosapent ethyl.Approved, Nutraceutical
OtamixabanIcosapent ethyl may increase the anticoagulant activities of Otamixaban.Investigational
OzagrelIcosapent ethyl may increase the anticoagulant activities of Ozagrel.Investigational
ParnaparinIcosapent ethyl may increase the anticoagulant activities of Parnaparin.Approved, Investigational
Pentaerythritol TetranitrateIcosapent ethyl may increase the anticoagulant activities of Pentaerythritol Tetranitrate.Approved
Pentosan PolysulfateThe risk or severity of adverse effects can be increased when Pentosan Polysulfate is combined with Icosapent ethyl.Approved
PentoxifyllinePentoxifylline may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
PhenindioneIcosapent ethyl may increase the anticoagulant activities of Phenindione.Approved, Investigational
PhenprocoumonIcosapent ethyl may increase the anticoagulant activities of Phenprocoumon.Approved, Investigational
PicotamideIcosapent ethyl may increase the anticoagulant activities of Picotamide.Experimental
PrasugrelIcosapent ethyl may increase the anticoagulant activities of Prasugrel.Approved
Protein CIcosapent ethyl may increase the anticoagulant activities of Protein C.Approved
Protein S humanIcosapent ethyl may increase the anticoagulant activities of Protein S human.Approved
ProtocatechualdehydeIcosapent ethyl may increase the anticoagulant activities of Protocatechualdehyde.Approved
RamatrobanIcosapent ethyl may increase the antiplatelet activities of Ramatroban.Investigational
RelcovaptanIcosapent ethyl may increase the antiplatelet activities of Relcovaptan.Investigational
ResveratrolResveratrol may increase the antiplatelet activities of Icosapent ethyl.Approved, Experimental, Investigational
ReteplaseIcosapent ethyl may increase the anticoagulant activities of Reteplase.Approved, Investigational
ReviparinIcosapent ethyl may increase the anticoagulant activities of Reviparin.Approved, Investigational
RidogrelRidogrel may increase the antiplatelet activities of Icosapent ethyl.Approved
RivaroxabanIcosapent ethyl may increase the anticoagulant activities of Rivaroxaban.Approved
RosiglitazoneIcosapent ethyl may increase the anticoagulant activities of Rosiglitazone.Approved, Investigational
Salicylic acidThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Salicylic acid.Approved, Investigational, Vet Approved
SarpogrelateIcosapent ethyl may increase the anticoagulant activities of Sarpogrelate.Investigational
SaruplaseIcosapent ethyl may increase the anticoagulant activities of Saruplase.Experimental
SelexipagIcosapent ethyl may increase the anticoagulant activities of Selexipag.Approved
SevofluraneSevoflurane may increase the antiplatelet activities of Icosapent ethyl.Approved, Vet Approved
SRT501SRT501 may increase the antiplatelet activities of Icosapent ethyl.Investigational
StreptokinaseIcosapent ethyl may increase the anticoagulant activities of Streptokinase.Approved, Investigational
SulodexideIcosapent ethyl may increase the anticoagulant activities of Sulodexide.Approved, Investigational
TenecteplaseIcosapent ethyl may increase the anticoagulant activities of Tenecteplase.Approved
TesmilifeneTesmilifene may increase the antiplatelet activities of Icosapent ethyl.Investigational
TicagrelorIcosapent ethyl may increase the anticoagulant activities of Ticagrelor.Approved
TiclopidineIcosapent ethyl may increase the anticoagulant activities of Ticlopidine.Approved
TinzaparinIcosapent ethyl may increase the anticoagulant activities of Tinzaparin.Approved
TioclomarolIcosapent ethyl may increase the anticoagulant activities of Tioclomarol.Experimental
TipranavirTipranavir may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
TirofibanIcosapent ethyl may increase the anticoagulant activities of Tirofiban.Approved
TositumomabThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Tositumomab.Approved, Investigational
TranilastTranilast may increase the antiplatelet activities of Icosapent ethyl.Approved, Investigational
TrapidilIcosapent ethyl may increase the antiplatelet activities of Trapidil.Approved
TreprostinilIcosapent ethyl may increase the anticoagulant activities of Treprostinil.Approved, Investigational
TriflusalIcosapent ethyl may increase the anticoagulant activities of Triflusal.Approved, Investigational
Trolamine salicylateThe risk or severity of adverse effects can be increased when Icosapent ethyl is combined with Trolamine salicylate.Approved
TroxerutinIcosapent ethyl may increase the anticoagulant activities of Troxerutin.Investigational
UrokinaseIcosapent ethyl may increase the anticoagulant activities of Urokinase.Approved, Investigational, Withdrawn
Vitamin EVitamin E may increase the antiplatelet activities of Icosapent ethyl.Approved, Nutraceutical, Vet Approved
VorapaxarIcosapent ethyl may increase the anticoagulant activities of Vorapaxar.Approved
WarfarinIcosapent ethyl may increase the anticoagulant activities of Warfarin.Approved
XimelagatranIcosapent ethyl may increase the anticoagulant activities of Ximelagatran.Approved, Investigational, Withdrawn
Food Interactions
Not Available

References

General References
  1. Ballantyne CM, Braeckman RA, Soni PN: Icosapent ethyl for the treatment of hypertriglyceridemia. Expert Opin Pharmacother. 2013 Jul;14(10):1409-16. doi: 10.1517/14656566.2013.798645. Epub 2013 May 24. [PubMed:23701295]
External Links
Human Metabolome Database
HMDB0039530
KEGG Drug
D01892
KEGG Compound
C16184
PubChem Compound
9831415
PubChem Substance
175427134
ChemSpider
8007147
ChEBI
80366
ChEMBL
CHEMBL2095209
RxList
RxList Drug Page
Drugs.com
Drugs.com Drug Page
Wikipedia
Ethyl_eicosapentaenoic_acid
FDA label
Download (275 KB)

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHypertriglyceridemias1
1Unknown StatusTreatmentDiabetes Mellitus, Non-Insulin-Dependent / Hypertriglyceridemias1
2, 3CompletedTreatmentPsychotic Disorder NOS / Schizoaffective Disorders / Schizophrenic Disorders / Schizophreniform Disorders1
2, 3CompletedTreatmentSchizophrenia Prodrome1
2, 3RecruitingPreventionAlzheimer's Disease (AD)1
3Active Not RecruitingPreventionCardiovascular Disease (CVD)1
3CompletedTreatmentDepression / Depressive Disorders1
3CompletedTreatmentHuntington's Disease (HD)1
3CompletedTreatmentHypertriglyceridemias2
3Not Yet RecruitingPreventionLiver Metastasis / Malignant Neoplasm of Colon1
3TerminatedPreventionCoronary Artery Disease / Type 2 Diabetes Mellitus1
4CompletedPreventionCerebral Vasospasm / Subarachnoid Hemorrhage1
4CompletedPreventionMyocardial Infarction, Unstable Angina Pectoris, Sudden Cardiac Death, Stroke, Peripheral Artery Disease1
Not AvailableRecruitingTreatmentHypertriglyceridemias1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
FormRouteStrength
CapsuleOral1000 mg/1
CapsuleOral500 mg/1
Prices
Not Available
Patents
Patent NumberPediatric ExtensionApprovedExpires (estimated)
US8293727No2010-02-092030-02-09Us
US8293728No2010-02-092030-02-09Us
US8314086No2010-02-092030-02-09Us
US8318715No2010-02-092030-02-09Us
US8357677No2010-02-092030-02-09Us
US8367652No2010-02-092030-02-09Us
US8377920No2010-02-092030-02-09Us
US8399446No2010-02-092030-02-09Us
US8415335No2010-02-092030-02-09Us
US8426399No2010-02-092030-02-09Us
US8431560No2010-02-092030-02-09Us
US8440650No2010-02-092030-02-09Us
US8445003No2010-04-292030-04-29Us
US8445013No2010-04-292030-04-29Us
US8501225No2010-04-292030-04-29Us
US8524698No2010-04-292030-04-29Us
US8551521No2010-04-292030-04-29Us
US8563608No2010-04-292030-04-29Us
US8617593No2010-04-292030-04-29Us
US8546372No2010-04-292030-04-29Us
US8518929No2010-04-292030-04-29Us
US8617594No2010-04-292030-04-29Us
US8623406No2010-04-292030-04-29Us
US8298554No2010-04-292030-04-29Us
US8188146No2000-01-272020-01-27Us

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility9.83e-05 mg/mLALOGPS
logP6.8ALOGPS
logP6.73ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity110.59 m3·mol-1ChemAxon
Polarizability40.32 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9947
Blood Brain Barrier+0.9783
Caco-2 permeable+0.7651
P-glycoprotein substrateNon-substrate0.7486
P-glycoprotein inhibitor INon-inhibitor0.8803
P-glycoprotein inhibitor IINon-inhibitor0.812
Renal organic cation transporterNon-inhibitor0.8776
CYP450 2C9 substrateNon-substrate0.8606
CYP450 2D6 substrateNon-substrate0.9069
CYP450 3A4 substrateNon-substrate0.625
CYP450 1A2 substrateNon-inhibitor0.5469
CYP450 2C9 inhibitorNon-inhibitor0.9392
CYP450 2D6 inhibitorNon-inhibitor0.9277
CYP450 2C19 inhibitorNon-inhibitor0.9562
CYP450 3A4 inhibitorNon-inhibitor0.9476
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6856
Ames testNon AMES toxic0.6329
CarcinogenicityCarcinogens 0.5714
BiodegradationReady biodegradable0.8556
Rat acute toxicity1.3874 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8771
hERG inhibition (predictor II)Non-inhibitor0.897
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Fatty acid esters
Alternative Parents
Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Fatty acid ester / Carboxylic acid ester / Monocarboxylic acid or derivatives / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
long-chain fatty acid ethyl ester (CHEBI:84883)

Drug created on May 28, 2013 14:35 / Updated on February 08, 2018 18:15