1, 3-diphenyl-2-pyrazoline

Basic Info

FADB-China IDC0223
Substance NameFluorescent whitening substance
Substance Chinese Name荧光增白物质
Molecular Name1, 3-diphenyl-2-pyrazoline
Molecular Chinese Name1,3-二苯基-2-吡唑啉
2D StructureNo image
CAS Number2538-52-5
PubChem CID302304
FormulaC15H14N2
IUPAC Name2,5-diphenyl-3,4-dihydropyrazole
InChI KeyZWCZPVMIHLKVLD-UHFFFAOYSA-N
InChIInChI=1S/C15H14N2/c1-3-7-13(8-4-1)15-11-12-17(16-15)14-9-5-2-6-10-14/h1-10H,11-12H2
Canonical SMILES

C1CN(N=C1C2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

C1CN(N=C1C2=CC=CC=C2)C3=CC=CC=C3

CFM-ID 3.0URL Link
Related linksProcessing, Circulation
Addition PurposesImprove color
Molecular Synonyms
        
            1,3-Diphenyl-4,5-dihydro-1H-pyrazole
        
            1,3-Diphenyl-2-pyrazoline
        
            2538-52-5
        
            1H-Pyrazole, 4,5-dihydro-1,3-diphenyl-
        
            2,5-diphenyl-3,4-dihydropyrazole
        
            NSC625226
        
            2-Pyrazoline, 1,3-diphenyl-
        
            NSC186211
        
            2-Pyrazoline,3-diphenyl-
        
            1,3-Diphenyl-.DELTA.2-pyrazoline
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:27

Properties

Property NameProperty Value
Molecular Weight222.28
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity273
Monoisotopic Mass222.11569846
Exact Mass222.11569846
XLogP3.5
Formal Charge0
Heavy Atom Count17
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+0.9908
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.6438
P-glycoprotein SubstrateNon-substrate0.7373
P-glycoprotein InhibitorNon-inhibitor0.7667
Non-inhibitor0.5104
Renal Organic Cation TransporterInhibitor0.7545
Distribution
Subcellular localizationMitochondria0.5518
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7502
CYP450 2D6 SubstrateNon-substrate0.7416
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorInhibitor0.9489
CYP450 2C9 InhibitorInhibitor0.5396
CYP450 2D6 InhibitorNon-inhibitor0.7820
CYP450 2C19 InhibitorInhibitor0.7366
CYP450 3A4 InhibitorNon-inhibitor0.7714
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8424
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9310
Non-inhibitor0.7915
AMES ToxicityAMES toxic0.6520
CarcinogensNon-carcinogens0.7430
Fish ToxicityHigh FHMT0.9840
Tetrahymena Pyriformis ToxicityHigh TPT0.9676
Honey Bee ToxicityLow HBT0.8572
BiodegradationNot ready biodegradable0.9971
Acute Oral ToxicityIII0.5892
Carcinogenicity (Three-class)Danger0.3591

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7781LogS
Caco-2 Permeability1.4537LogPapp, cm/s
Rat Acute Toxicity2.0627LD50, mol/kg
Fish Toxicity0.9741pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2161pIGC50, ug/L

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References

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