Naphthalimide

Basic Info

FADB-China IDC0227
Substance NameFluorescent whitening substance
Substance Chinese Name荧光增白物质
Molecular NameNaphthalimide
Molecular Chinese Name萘二甲酰亚胺
2D StructureNo image
CAS Number81-83-4
PubChem CID66491
FormulaC12H7NO2
IUPAC NameBenzo[de]isoquinoline-1,3-dione
InChI KeyXJHABGPPCLHLLV-UHFFFAOYSA-N
InChIInChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
Canonical SMILES

C1=CC2=C3C(=C1)C(=O)NC(=O)C3=CC=C2

Isomeric SMILES

C1=CC2=C3C(=C1)C(=O)NC(=O)C3=CC=C2

CFM-ID 3.0URL Link
Related linksProcessing, Circulation
Addition PurposesImprove color
Molecular Synonyms
        
            1,8-Naphthalimide
        
            81-83-4
        
            Naphthalimide
        
            1H-Benzo[de]isoquinoline-1,3(2H)-dione
        
            1,8-Naphthalenedicarboximide
        
            Benzo[de]isoquinoline-1,3-dione
        
            UNII-GI0TV19GBN
        
            Naphthalene-1,8-dicarboximide
        
            GI0TV19GBN
        
            1H-Benz[de]isoquinoline-1,3(2H)-dione
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:27

Properties

Property NameProperty Value
Molecular Weight197.19
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Complexity285
Monoisotopic Mass197.047678469
Exact Mass197.047678469
XLogP1.7
Formal Charge0
Heavy Atom Count15
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+0.9971
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6392
P-glycoprotein SubstrateNon-substrate0.7649
P-glycoprotein InhibitorNon-inhibitor0.9665
Non-inhibitor0.9799
Renal Organic Cation TransporterNon-inhibitor0.8585
Distribution
Subcellular localizationMitochondria0.5461
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8331
CYP450 2D6 SubstrateNon-substrate0.7612
CYP450 3A4 SubstrateNon-substrate0.6192
CYP450 1A2 InhibitorInhibitor0.9324
CYP450 2C9 InhibitorNon-inhibitor0.9578
CYP450 2D6 InhibitorNon-inhibitor0.9334
CYP450 2C19 InhibitorNon-inhibitor0.9322
CYP450 3A4 InhibitorNon-inhibitor0.9487
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9475
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9736
Non-inhibitor0.9572
AMES ToxicityNon AMES toxic0.6955
CarcinogensNon-carcinogens0.9528
Fish ToxicityLow FHMT0.6137
Tetrahymena Pyriformis ToxicityHigh TPT0.7631
Honey Bee ToxicityLow HBT0.6093
BiodegradationNot ready biodegradable0.5225
Acute Oral ToxicityIII0.6974
Carcinogenicity (Three-class)Non-required0.5754

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9618LogS
Caco-2 Permeability1.5683LogPapp, cm/s
Rat Acute Toxicity1.9732LD50, mol/kg
Fish Toxicity1.7710pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1006pIGC50, ug/L

Related Foods

FADB-China ID F0083
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References List of non-edible substances that may be illegally added in food (fourth batch)
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References List of non-edible substances that may be illegally added in food (fourth batch)
FADB-China ID F0086
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Food Name Flour
Food Chinese Name 面粉
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References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE		 

DrugBank

Link

References

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