3-phenyl-7-aminocoumarin

Basic Info

FADB-China IDC0222
Substance NameFluorescent whitening substance
Substance Chinese Name荧光增白物质
Molecular Name3-phenyl-7-aminocoumarin
Molecular Chinese Name3-苯基-7-氨基香豆素
2D StructureNo image
CAS Number4108-61-6
PubChem CID77751
FormulaC15H11NO2
IUPAC Name7-amino-3-phenylchromen-2-one
InChI KeyIJCLOOKYCQWSJA-UHFFFAOYSA-N
InChIInChI=1S/C15H11NO2/c16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12/h1-9H,16H2
Canonical SMILES

C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)N)OC2=O

Isomeric SMILES

C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)N)OC2=O

CFM-ID 3.0URL Link
Related linksProcessing, Circulation
Addition PurposesImprove color
Molecular Synonyms
        
            7-Amino-3-phenylcoumarin
        
            4108-61-6
        
            7-Amino-3-phenyl-2H-chromen-2-one
        
            2H-1-Benzopyran-2-one, 7-amino-3-phenyl-
        
            IJCLOOKYCQWSJA-UHFFFAOYSA-N
        
            EINECS 223-887-8
        
            AC1L2TQN
        
            3-phenyl-7-aminocoumarin
        
            AC1Q69VO
        
            7-Amino-3-phenyl-2-benzopyrone
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:27

Properties

Property NameProperty Value
Molecular Weight237.25
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Complexity358
Monoisotopic Mass237.0789786
Exact Mass237.0789786
XLogP2.9
Formal Charge0
Heavy Atom Count18
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8967
Human Intestinal AbsorptionHIA+0.9921
Caco-2 PermeabilityCaco2+0.5849
P-glycoprotein SubstrateNon-substrate0.8022
P-glycoprotein InhibitorNon-inhibitor0.7032
Non-inhibitor0.7962
Renal Organic Cation TransporterNon-inhibitor0.8828
Distribution
Subcellular localizationMitochondria0.5074
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8041
CYP450 2D6 SubstrateNon-substrate0.8192
CYP450 3A4 SubstrateNon-substrate0.6385
CYP450 1A2 InhibitorInhibitor0.7922
CYP450 2C9 InhibitorInhibitor0.6456
CYP450 2D6 InhibitorNon-inhibitor0.7564
CYP450 2C19 InhibitorInhibitor0.6423
CYP450 3A4 InhibitorInhibitor0.5954
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5361
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9305
Non-inhibitor0.8573
AMES ToxicityNon AMES toxic0.8137
CarcinogensNon-carcinogens0.8776
Fish ToxicityHigh FHMT0.8892
Tetrahymena Pyriformis ToxicityHigh TPT0.8554
Honey Bee ToxicityLow HBT0.6004
BiodegradationNot ready biodegradable0.7891
Acute Oral ToxicityIII0.5885
Carcinogenicity (Three-class)Warning0.3980

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3466LogS
Caco-2 Permeability1.3243LogPapp, cm/s
Rat Acute Toxicity2.4903LD50, mol/kg
Fish Toxicity0.8984pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4627pIGC50, ug/L

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References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)