Identification
NameOxyphenisatin
Accession NumberDB04823
TypeSmall Molecule
GroupsWithdrawn
Description

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

Structure
Thumb
Synonyms
1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one
3,3-Bis(4-hydroxyphenyl)-oxindole
3,3-Bis(4-hydroxyphenyl)oxindole
3,3-Bis(p-hydroxyphenyl)-2-indolinone
3,3-Bis(p-hydroxyphenyl)oxindole
4,4'-Dihydroxydiphenylisatin
Dihydroxyphenoloxindol
Oxifenisatina
Oxiphenisatinum
Oxyphenisatine
Oxyphenisatinum
External IDs Not Available
Product Ingredients
IngredientUNIICASInChI KeyDetails
Oxyphenisatin acetateU0Y1YAL65X 115-33-3PHPUXYRXPHEJDF-UHFFFAOYSA-NDetails
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International Brands
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
UNII3BT0VQG2GQ
CAS number125-13-3
WeightAverage: 317.338
Monoisotopic: 317.105193351
Chemical FormulaC20H15NO3
InChI KeySJDACOMXKWHBOW-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesA06AB01 — Oxyphenisatine
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
4Not Yet RecruitingTreatmentDiurnal Enuresis1
4Not Yet RecruitingTreatmentNocturnal Enuresis1
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0125 mg/mLALOGPS
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 Area69.56 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.69 m3·mol-1ChemAxon
Polarizability33.07 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9769
Caco-2 permeable+0.51
P-glycoprotein substrateNon-substrate0.6416
P-glycoprotein inhibitor INon-inhibitor0.9595
P-glycoprotein inhibitor IINon-inhibitor0.8752
Renal organic cation transporterNon-inhibitor0.8882
CYP450 2C9 substrateNon-substrate0.7915
CYP450 2D6 substrateNon-substrate0.7299
CYP450 3A4 substrateSubstrate0.5136
CYP450 1A2 substrateInhibitor0.7321
CYP450 2C9 inhibitorInhibitor0.6725
CYP450 2D6 inhibitorNon-inhibitor0.7888
CYP450 2C19 inhibitorNon-inhibitor0.6714
CYP450 3A4 inhibitorNon-inhibitor0.7628
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5485
Ames testNon AMES toxic0.8117
CarcinogenicityNon-carcinogens0.8555
BiodegradationNot ready biodegradable0.9929
Rat acute toxicity3.2995 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9959
hERG inhibition (predictor II)Non-inhibitor0.8149
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassIndoles and derivatives
Direct ParentIndolines
Alternative Parents1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsDihydroindole / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Benzenoid / Carboxamide group / Lactam / Secondary carboxylic acid amide / Carboxylic acid derivative / Azacycle
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Drug created on September 11, 2007 14:26 / Updated on June 11, 2017 20:59