NAV

Paeonol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Paeonol
DrugBank Accession Number
DB16830
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 166.176
Monoisotopic: 166.062994182
Chemical Formula
C9H10O3
Synonyms
  • Peonol
External IDs
  • NSC-401442
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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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
3R834EPI82
CAS number
552-41-0
InChI Key
UILPJVPSNHJFIK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
IUPAC Name
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
SMILES
COC1=CC=C(C(C)=O)C(O)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0256081
KEGG Compound
C10712
ChemSpider
10621
BindingDB
50310718
ChEBI
69581
ChEMBL
CHEMBL1079227
ZINC
ZINC000000001906
Wikipedia
Paeonol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.98 mg/mLALOGPS
logP1.6ALOGPS
logP1.72Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.05Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.9 m3·mol-1Chemaxon
Polarizability16.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-1900000000-bcae7f26805b260f6a32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-05a72e699352f2bb26cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-3900000000-d006222e0334d209c8e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kg-8900000000-082d664dc31c4293e6ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9100000000-0502ca711a752b39aa90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003l-9400000000-a9cd44d2e4646efea4ea
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]-140.7518379
predicted
DarkChem Lite v0.1.0
[M-H]-140.7286379
predicted
DarkChem Lite v0.1.0
[M-H]-132.5616
predicted
DeepCCS 1.0 (2019)
[M+H]+141.3855379
predicted
DarkChem Lite v0.1.0
[M+H]+141.3665379
predicted
DarkChem Lite v0.1.0
[M+H]+136.14333
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.2846379
predicted
DarkChem Lite v0.1.0
[M+Na]+140.8546379
predicted
DarkChem Lite v0.1.0
[M+Na]+145.66989
predicted
DeepCCS 1.0 (2019)

Drug created at July 15, 2022 19:28 / Updated at December 01, 2022 11:31