2-OXOQUINOLINE

Identification

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Name
2-OXOQUINOLINE
Accession Number
DB04745
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-156783
Categories
Not Available
UNII
803BHY7QWU
CAS number
Not Available
Weight
Average: 145.158
Monoisotopic: 145.052763851
Chemical Formula
C9H7NO
InChI Key
LISFMEBWQUVKPJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
IUPAC Name
1,2-dihydroquinolin-2-one
SMILES
O=C1NC2=CC=CC=C2C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U2-oxo-1,2-dihydroquinoline 8-monooxygenase, oxygenase componentNot AvailablePseudomonas putida
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
KEGG Compound
C06338
PubChem Compound
6038
PubChem Substance
46507969
ChemSpider
5816
BindingDB
50366034
ChEBI
18289
ChEMBL
CHEMBL186422
HET
OCH
PDB Entries
1z03 / 3srg

Clinical Trials

Clinical Trials
Not Available

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 Solubility2.45 mg/mLALOGPS
logP1.51ALOGPS
logP1.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.28 m3·mol-1ChemAxon
Polarizability14.82 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9961
Caco-2 permeable+0.7514
P-glycoprotein substrateNon-substrate0.7497
P-glycoprotein inhibitor INon-inhibitor0.9694
P-glycoprotein inhibitor IINon-inhibitor0.9822
Renal organic cation transporterNon-inhibitor0.8362
CYP450 2C9 substrateNon-substrate0.8066
CYP450 2D6 substrateNon-substrate0.7196
CYP450 3A4 substrateNon-substrate0.5769
CYP450 1A2 substrateInhibitor0.9363
CYP450 2C9 inhibitorNon-inhibitor0.949
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.9414
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8681
Ames testNon AMES toxic0.7259
CarcinogenicityNon-carcinogens0.9646
BiodegradationNot ready biodegradable0.7361
Rat acute toxicity2.1354 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9772
hERG inhibition (predictor II)Non-inhibitor0.9292
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-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-1970000000-db6dca5ee6b9145e6504
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0006-2900000000-04ef0cecdc627fe41da9
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0006-3900000000-3a260128e4c34ad5c357
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-0900000000-7bbecc29f67909c2d4c2
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-0900000000-17d48c20a0c8fb96ea5b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-0900000000-eab2508f953ecb486d73
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-3900000000-b24ff70f06fbce55586d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0fb9-9600000000-49b69bac042454afc6c9
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-004i-0900000000-4f0e1a347f5b6e52762c
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-004i-0900000000-f0abaf0d6d717cf8620b

Taxonomy

Description
This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinolones and derivatives
Direct Parent
Hydroquinolones
Alternative Parents
Hydroquinolines / Pyridinones / Benzenoids / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Dihydroquinolone / Dihydroquinoline / Pyridinone / Pyridine / Benzenoid / Heteroaromatic compound / Lactam / Azacycle / Organic nitrogen compound / Hydrocarbon derivative
show 6 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
quinolone (CHEBI:18289) / a small molecule (QUINOLIN-21H-ONE)

Targets

Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Monooxygenase activity
Specific Function
Not Available
Gene Name
oxoO
Uniprot ID
O05935
Uniprot Name
2-oxo-1,2-dihydroquinoline 8-monooxygenase, oxygenase component
Molecular Weight
51229.675 Da

Drug created on September 11, 2007 11:49 / Updated on September 02, 2019 18:05