Psoralen

Basic Info

FADB-China IDC0244
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NamePsoralen
Molecular Chinese Name补骨脂内酯
2D StructureNo image
CAS Number66-97-7
PubChem CID6199
FormulaC11H6O3
IUPAC NameFuro[3,2-g]chromen-7-one
InChI KeyZCCUUQDIBDJBTK-UHFFFAOYSA-N
InChIInChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
Canonical SMILES

C1=CC(=O)OC2=CC3=C(C=CO3)C=C21

Isomeric SMILES

C1=CC(=O)OC2=CC3=C(C=CO3)C=C21

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            Psoralen
        
            66-97-7
        
            Ficusin
        
            Furocoumarin
        
            Psoralene
        
            7H-Furo[3,2-g][1]benzopyran-7-one
        
            Psorline-P
        
            6,7-Furanocoumarin
        
            Furo[3,2-g]chromen-7-one
        
            7H-Furo[3,2-g]chromen-7-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight186.16
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Complexity284
Monoisotopic Mass186.031694052
Exact Mass186.031694052
XLogP2.3
Formal Charge0
Heavy Atom Count14
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+0.9719
Human Intestinal AbsorptionHIA+0.9966
Caco-2 PermeabilityCaco2+0.6155
P-glycoprotein SubstrateNon-substrate0.6821
P-glycoprotein InhibitorNon-inhibitor0.8056
Non-inhibitor0.8922
Renal Organic Cation TransporterNon-inhibitor0.8028
Distribution
Subcellular localizationMitochondria0.6286
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8208
CYP450 2D6 SubstrateNon-substrate0.9092
CYP450 3A4 SubstrateNon-substrate0.7451
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.5345
CYP450 2D6 InhibitorInhibitor0.6769
CYP450 2C19 InhibitorInhibitor0.7951
CYP450 3A4 InhibitorInhibitor0.7675
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6336
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9023
Non-inhibitor0.9689
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9509
Fish ToxicityHigh FHMT0.8638
Tetrahymena Pyriformis ToxicityHigh TPT0.9449
Honey Bee ToxicityHigh HBT0.7961
BiodegradationNot ready biodegradable0.7153
Acute Oral ToxicityII0.7408
Carcinogenicity (Three-class)Warning0.4491

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2949LogS
Caco-2 Permeability1.2133LogPapp, cm/s
Rat Acute Toxicity2.4984LD50, mol/kg
Fish Toxicity0.3975pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5187pIGC50, ug/L

Related Foods

FADB-China ID F0092
Food Image No Pictures
Food Name Drinks
Food Chinese Name 饮料
Food Type Processed food
References None

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References

TitleDOI/PubMed/ISSN