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Identification
NameOxyphenisatin
Accession NumberDB04823
Typesmall molecule
Groupswithdrawn
Description

A laxative that undergoes enterohepatic circulation. It may cause jaundice.

Structure
Thumb
Synonyms
SynonymLanguageCode
1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-oneNot AvailableNot Available
3,3-Bis(4-hydroxyphenyl)-oxindoleNot AvailableNot Available
3,3-Bis(4-hydroxyphenyl)oxindoleNot AvailableNot Available
3,3-Bis(p-hydroxyphenyl)-2-indolinoneNot AvailableNot Available
3,3-Bis(p-hydroxyphenyl)oxindoleNot AvailableNot Available
4,4'-DihydroxydiphenylisatinNot AvailableNot Available
DihydroxyphenoloxindolNot AvailableNot Available
OxifenisatinaSpanishINN
OxiphenisatinumNot AvailableNot Available
OxyphenisatineNot AvailableNot Available
OxyphenisatinumLatinINN
SaltsNot Available
Brand names
NameCompany
CritexNot Available
DiphenolisatinNot Available
HoscolaxNot Available
IsatinbisphenolNot Available
IsolaxNot Available
LavemaNot Available
NeodrastNot Available
NormalaxNot Available
NourilaxNot Available
PhenolisatinNot Available
PropellaxNot Available
RecolonNot Available
VeripaqueNot Available
Brand mixturesNot Available
Categories
CAS number125-13-3
WeightAverage: 317.338
Monoisotopic: 317.105193351
Chemical FormulaC20H15NO3
InChI KeyInChIKey=SJDACOMXKWHBOW-UHFFFAOYSA-N
InChI
InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
IUPAC Name
3,3-bis(4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one
SMILES
OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndolines
Direct parentIndolines
Alternative parentsPhenols and Derivatives; Secondary Carboxylic Acid Amides; Polyamines; Enols; Carboxylic Acids
Substituentsphenol derivative; benzene; carboxamide group; secondary carboxylic acid amide; carboxylic acid derivative; carboxylic acid; enol; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9769
Caco-2 permeable + 0.51
P-glycoprotein substrate Non-substrate 0.6416
P-glycoprotein inhibitor I Non-inhibitor 0.9595
P-glycoprotein inhibitor II Non-inhibitor 0.8752
Renal organic cation transporter Non-inhibitor 0.8882
CYP450 2C9 substrate Non-substrate 0.7915
CYP450 2D6 substrate Non-substrate 0.7299
CYP450 3A4 substrate Substrate 0.5136
CYP450 1A2 substrate Inhibitor 0.7321
CYP450 2C9 substrate Inhibitor 0.6725
CYP450 2D6 substrate Non-inhibitor 0.7888
CYP450 2C19 substrate Non-inhibitor 0.6714
CYP450 3A4 substrate Non-inhibitor 0.7628
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5485
Ames test Non AMES toxic 0.8117
Carcinogenicity Non-carcinogens 0.8555
Biodegradation Not ready biodegradable 0.9929
Rat acute toxicity 3.2995 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9959
hERG inhibition (predictor II) Non-inhibitor 0.8149
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.25e-02 g/lALOGPS
logP3.78ALOGPS
logP3.83ChemAxon
logS-4.4ALOGPS
pKa (strongest acidic)9.18ChemAxon
pKa (strongest basic)-6ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count3ChemAxon
polar surface area69.56ChemAxon
rotatable bond count2ChemAxon
refractivity93.69ChemAxon
polarizability33.07ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound31315
PubChem Substance46508827
ChemSpider29053
BindingDB50208447
ATC CodesA06AB01
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on September 11, 2007 14:26 / Updated on September 16, 2013 17:25