Phenolphthalein

Basic Info

FADB-China IDC0532
Substance NameLaxative
Substance Chinese Name泻药
Molecular NamePhenolphthalein
Molecular Chinese Name酚酞
2D StructureNo image
CAS Number77-09-8
PubChem CID4764
FormulaC20H14O4
IUPAC Name3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
InChI KeyKJFMBFZCATUALV-UHFFFAOYSA-N
InChIInChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
Canonical SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            77-09-8
        
            Phthalimetten
        
            Euchessina
        
            Phthalin
        
            Espotabs
        
            Phenolax
        
            Purgophen
        
            Koprol
        
            Phenolphthalein
        
            Laxogen
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight318.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Complexity438
Monoisotopic Mass318.08920893
Exact Mass318.08920893
XLogP3.6
Formal Charge0
Heavy Atom Count24
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+0.8100
Human Intestinal AbsorptionHIA+0.9934
Caco-2 PermeabilityCaco2-0.6464
P-glycoprotein SubstrateNon-substrate0.5296
P-glycoprotein InhibitorNon-inhibitor0.9622
Non-inhibitor0.7602
Renal Organic Cation TransporterNon-inhibitor0.8906
Distribution
Subcellular localizationMitochondria0.7970
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7388
CYP450 2D6 SubstrateNon-substrate0.8969
CYP450 3A4 SubstrateNon-substrate0.6225
CYP450 1A2 InhibitorNon-inhibitor0.7780
CYP450 2C9 InhibitorInhibitor0.6684
CYP450 2D6 InhibitorNon-inhibitor0.8938
CYP450 2C19 InhibitorNon-inhibitor0.7654
CYP450 3A4 InhibitorNon-inhibitor0.5773
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5636
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9899
Non-inhibitor0.8760
AMES ToxicityNon AMES toxic0.9267
CarcinogensNon-carcinogens0.9093
Fish ToxicityHigh FHMT0.9713
Tetrahymena Pyriformis ToxicityHigh TPT0.9330
Honey Bee ToxicityHigh HBT0.7538
BiodegradationNot ready biodegradable0.9381
Acute Oral ToxicityIII0.7094
Carcinogenicity (Three-class)Warning0.5218

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9627LogS
Caco-2 Permeability0.5744LogPapp, cm/s
Rat Acute Toxicity2.3649LD50, mol/kg
Fish Toxicity0.2395pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9232pIGC50, ug/L

Related Foods

FADB-China ID F0142
Food Image No Pictures
Food Name Plant food supplements
Food Chinese Name 植物食品补充剂
Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Iodophthalein		 

ToxCast & Tox21 Chemicals

Link


No Image

Tetrabromophenolphthalein		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
[A new method for safety monitoring of natural dietary supplements--quality profile]. 19035183
Spectroscopic and Spectrometric Methods Used for the Screening of Certain Herbal Food Supplements Suspected of Adulteration. 28761827
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review