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Oxyphenisatin

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Identification

Generic Name
Oxyphenisatin
DrugBank Accession Number
DB04823
Background

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

Type
Small Molecule
Groups
Investigational, Withdrawn
Structure
3D
Similar Structures
Weight
Average: 317.338
Monoisotopic: 317.105193351
Chemical Formula
C20H15NO3
Synonyms
  • 1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one
  • 3,3-Bis(4-hydroxyphenyl)oxindole
  • 3,3-Bis(p-hydroxyphenyl)-2-indolinone
  • 3,3-Bis(p-hydroxyphenyl)oxindole
  • 4,4'-Dihydroxydiphenylisatin
  • Dihydroxyphenoloxindol
  • Oxifenisatina
  • Oxyphenisatine
  • Oxyphenisatinum
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AcetazolamideThe risk or severity of dehydration can be increased when Acetazolamide is combined with Oxyphenisatin.
AclidiniumThe therapeutic efficacy of Oxyphenisatin can be decreased when used in combination with Aclidinium.
AlfentanilThe therapeutic efficacy of Oxyphenisatin can be decreased when used in combination with Alfentanil.
AlloinThe risk or severity of adverse effects can be increased when Oxyphenisatin is combined with Alloin.
AmantadineThe therapeutic efficacy of Oxyphenisatin can be decreased when used in combination with Amantadine.
Food Interactions
Not Available

Products

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International/Other Brands
Hoscolax / Isolax / Neodrast / Normalax / Nourilax

Categories

ATC Codes
A06AB01 — Oxyphenisatine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolines
Direct Parent
Indolines
Alternative Parents
1-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
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dihydroindole / Hydrocarbon derivative / Lactam
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3BT0VQG2GQ
CAS number
125-13-3
InChI Key
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

References

General References
Not Available
PubChem Compound
31315
PubChem Substance
46508827
ChemSpider
29053
BindingDB
50208447
RxNav
8136
ChEBI
135358
ChEMBL
CHEMBL245807
ZINC
ZINC000004217234
Wikipedia
Oxyphenisatine

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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4WithdrawnTreatmentDiurnal Enuresis1somestatusstop reasonjust information to hide
4WithdrawnTreatmentNocturnal Enuresis1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0049000000-04b616c0b9264cf03c34
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-e1a42452624e6100a6d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1059000000-97a16876b30b5f8f5301
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0109000000-cc4d2564f3ac86b23734
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1940000000-d88a441565d75bba86e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0075-3790000000-c75ad8b3c3d66b46e346
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.5049538
predicted
DarkChem Lite v0.1.0
[M-H]-186.7408538
predicted
DarkChem Lite v0.1.0
[M-H]-173.683
predicted
DeepCCS 1.0 (2019)
[M+H]+178.6871048
predicted
DarkChem Lite v0.1.0
[M+H]+187.6926538
predicted
DarkChem Lite v0.1.0
[M+H]+176.041
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.7042925
predicted
DarkChem Lite v0.1.0
[M+Na]+187.1044538
predicted
DarkChem Lite v0.1.0
[M+Na]+183.06654
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 20:26 / Updated at June 12, 2020 16:52