Ethyl lauroyl arginate

Basic Info

FADB-China IDC0090
Substance NamePreservative
Substance Chinese Name防腐剂
Molecular NameEthyl lauroyl arginate
Molecular Chinese Name月桂酰精氨酸乙酯
2D StructureNo image
CAS Number60372-77-2
PubChem CID25229630
FormulaC20H41ClN4O3
IUPAC NameEthyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;hydrochloride
InChI KeyCUBZMGWLVMQKNE-LMOVPXPDSA-N
InChIInChI=1S/C20H40N4O3.ClH/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H/t17-;/m0./s1
Canonical SMILES

CCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)OCC.Cl

Isomeric SMILES

CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.Cl

CFM-ID 3.0URL Link
Related linksTransportation, Processing, Circulation
Addition PurposesAntiseptic
Molecular Synonyms
        
            Ethyl lauroyl arginate HCl
        
            Ethyl lauroyl arginate hydrochloride
        
            60372-77-2
        
            UNII-XPD6ZY79TB
        
            XPD6ZY79TB
        
            Cytoguard LA
        
            SCHEMBL1038333
        
            DTXSID40209136
        
            EINECS 434-630-6
        
            CUBZMGWLVMQKNE-LMOVPXPDSA-N
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight421
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Complexity423
Monoisotopic Mass420.2867189
Exact Mass420.2867189
Formal Charge0
Heavy Atom Count28
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8971
Human Intestinal AbsorptionHIA+0.9836
Caco-2 PermeabilityCaco2-0.6403
P-glycoprotein SubstrateSubstrate0.6542
P-glycoprotein InhibitorNon-inhibitor0.7414
Non-inhibitor0.8046
Renal Organic Cation TransporterNon-inhibitor0.8067
Distribution
Subcellular localizationMitochondria0.7475
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8269
CYP450 2D6 SubstrateNon-substrate0.7968
CYP450 3A4 SubstrateNon-substrate0.6263
CYP450 1A2 InhibitorNon-inhibitor0.6199
CYP450 2C9 InhibitorNon-inhibitor0.7779
CYP450 2D6 InhibitorNon-inhibitor0.8126
CYP450 2C19 InhibitorNon-inhibitor0.6438
CYP450 3A4 InhibitorNon-inhibitor0.7779
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8256
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9859
Non-inhibitor0.8704
AMES ToxicityNon AMES toxic0.6019
CarcinogensNon-carcinogens0.7782
Fish ToxicityHigh FHMT0.5963
Tetrahymena Pyriformis ToxicityHigh TPT0.9885
Honey Bee ToxicityLow HBT0.7838
BiodegradationNot ready biodegradable0.7542
Acute Oral ToxicityIII0.6537
Carcinogenicity (Three-class)Non-required0.5919

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1150LogS
Caco-2 Permeability0.2022LogPapp, cm/s
Rat Acute Toxicity2.5019LD50, mol/kg
Fish Toxicity1.5005pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1745pIGC50, ug/L

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Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Ethyl lauroyl arginate		 

ToxinDB, OpenFoodTox

Link

References

TitleDOI/PubMed/ISSN
List of food additives that may be easily abused in food (first batch)