NAV

2-(4-METHOXYPHENYL)ACETAMIDE

Identification

Generic Name
2-(4-METHOXYPHENYL)ACETAMIDE
DrugBank Accession Number
DB08767
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 165.1891
Monoisotopic: 165.078978601
Chemical Formula
C9H11NO2
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
TargetActionsOrganism
UAralkylamine dehydrogenase light chainNot AvailableAlcaligenes faecalis
UAralkylamine dehydrogenase heavy chainNot AvailableAlcaligenes faecalis
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylacetamides
Direct Parent
Phenylacetamides
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Methoxybenzene / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RDT39HU3CZ
CAS number
Not Available
InChI Key
OLKQIWCQICCYQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
IUPAC Name
2-(4-methoxyphenyl)acetamide
SMILES
COC1=CC=C(CC(N)=O)C=C1

References

General References
Not Available
PubChem Compound
241868
PubChem Substance
99445238
ChemSpider
211415
BindingDB
50226183
ChEMBL
CHEMBL157604
ZINC
ZINC000000156551
PDBe Ligand
ZHZ
PDB Entries
2hkr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility1.82 mg/mLALOGPS
logP0.84ALOGPS
logP0.65Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)16.04Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.65 m3·mol-1Chemaxon
Polarizability17.14 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9835
Caco-2 permeable+0.7091
P-glycoprotein substrateNon-substrate0.7585
P-glycoprotein inhibitor INon-inhibitor0.9451
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.8258
CYP450 2C9 substrateNon-substrate0.8134
CYP450 2D6 substrateSubstrate0.652
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.5773
CYP450 2C9 inhibitorNon-inhibitor0.9279
CYP450 2D6 inhibitorNon-inhibitor0.8756
CYP450 2C19 inhibitorNon-inhibitor0.687
CYP450 3A4 inhibitorNon-inhibitor0.8253
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7929
Ames testNon AMES toxic0.7068
CarcinogenicityNon-carcinogens0.8558
BiodegradationReady biodegradable0.6097
Rat acute toxicity2.4639 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9654
hERG inhibition (predictor II)Non-inhibitor0.9494
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-MSsplash10-00dl-4900000000-caab3daa10a4e35854f2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-1900000000-8ae4be9bb6dcf248d197
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9500000000-5c2d5ec1c1a610b64945
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-8900000000-b3a5c29942a230ff285f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c04c3688de0538954934
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-03c487959bf3fee5bf7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-9200000000-bab21ac2a4873287a5d4
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]-132.119
predicted
DeepCCS 1.0 (2019)
[M+H]+135.78035
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.27582
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aralkylamine dehydrogenase light chain
Kind
Protein
Organism
Alcaligenes faecalis
Pharmacological action
Unknown
General Function
Aralkylamine dehydrogenase (azurin) activity
Specific Function
Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tr...
Gene Name
aauA
Uniprot ID
P84887
Uniprot Name
Aralkylamine dehydrogenase light chain
Molecular Weight
19651.915 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Aralkylamine dehydrogenase heavy chain
Kind
Protein
Organism
Alcaligenes faecalis
Pharmacological action
Unknown
General Function
Aralkylamine dehydrogenase (azurin) activity
Specific Function
Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tr...
Gene Name
aauB
Uniprot ID
P84888
Uniprot Name
Aralkylamine dehydrogenase heavy chain
Molecular Weight
42924.595 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52