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4-Hydroperoxy-2-Methoxy-Phenol

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Overview

Structure
DrugBank ID
DB03764
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
4-Hydroperoxy-2-Methoxy-Phenol
DrugBank Accession Number
DB03764
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 156.136
Monoisotopic: 156.042258744
Chemical Formula
C7H8O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Methoxyphenols
Direct Parent
Methoxyphenols
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Organic hydroperoxides / Peroxols / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Ether / Hydrocarbon derivative / Hydroperoxide / Methoxybenzene / Methoxyphenol / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DNBCLSZROQUYQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3
IUPAC Name
4-hydroperoxy-2-methoxyphenol
SMILES
COC1=CC(OO)=CC=C1O

References

General References
Not Available
PubChem Compound
446140
PubChem Substance
46508605
ChemSpider
393575
ZINC
ZINC000014880918
PDBe Ligand
4HM
PDB Entries
1hu9

Clinical Trials

Clinical Trials
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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 Solubility13.4 mg/mLALOGPS
logP0.73ALOGPS
logP1.13Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.9Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.92 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity37.83 m3·mol-1Chemaxon
Polarizability14.4 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.912
Blood Brain Barrier+0.7566
Caco-2 permeable+0.6618
P-glycoprotein substrateNon-substrate0.6632
P-glycoprotein inhibitor INon-inhibitor0.8756
P-glycoprotein inhibitor IINon-inhibitor0.9713
Renal organic cation transporterNon-inhibitor0.903
CYP450 2C9 substrateNon-substrate0.8153
CYP450 2D6 substrateNon-substrate0.851
CYP450 3A4 substrateNon-substrate0.631
CYP450 1A2 substrateNon-inhibitor0.6096
CYP450 2C9 inhibitorNon-inhibitor0.8198
CYP450 2D6 inhibitorNon-inhibitor0.9321
CYP450 2C19 inhibitorNon-inhibitor0.7151
CYP450 3A4 inhibitorNon-inhibitor0.9304
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6754
Ames testNon AMES toxic0.6185
CarcinogenicityNon-carcinogens0.8196
BiodegradationNot ready biodegradable0.5135
Rat acute toxicity2.1292 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9198
hERG inhibition (predictor II)Non-inhibitor0.929
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-1900000000-e9e058c599f7097831b8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-5900000000-a1d8545d11e0a927f5e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-838465ef7de6bc95fd5e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-2900000000-f806079d8784371ef12a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-059j-6900000000-1651e2cef19d2f8e4fcf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9400000000-67757f139ef7b8bfa8a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-114r-9400000000-05af9de2e7dfe96ed546
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]-128.55978
predicted
DeepCCS 1.0 (2019)
[M+H]+130.81367
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.75233
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52