2-Hydroxyquinoline
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Identification
- Generic Name
- 2-Hydroxyquinoline
- DrugBank Accession Number
- DB04745
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 145.158
Monoisotopic: 145.052763851 - Chemical Formula
- C9H7NO
- Synonyms
- 2-quinolone
- 2(1H)-Quinolinone
- Carbostyril
- o-Aminocinnamic acid lactam
- Quinolin-2-ol
- Quinolin-2(1H)-one
- α-Quinolone
- External IDs
- NSC-156783
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-oxo-1,2-dihydroquinoline 8-monooxygenase, oxygenase component Not Available Pseudomonas 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- 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
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dihydroquinoline / Dihydroquinolone / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide show 6 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- quinolone (CHEBI:18289) / a small molecule (QUINOLIN-21H-ONE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 803BHY7QWU
- CAS number
- 59-31-4
- 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=C(C=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C06338
- PubChem Compound
- 6038
- PubChem Substance
- 46507969
- ChemSpider
- 5816
- BindingDB
- 50366034
- ChEBI
- 18289
- ChEMBL
- CHEMBL186422
- ZINC
- ZINC000008579298
- PDBe Ligand
- OCH
- PDB Entries
- 1z03 / 3srg / 7riz
Clinical Trials
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
Property Value Source Water Solubility 2.45 mg/mL ALOGPS logP 1.51 ALOGPS logP 1.6 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 13.95 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.1 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 45.28 m3·mol-1 Chemaxon Polarizability 14.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9961 Caco-2 permeable + 0.7514 P-glycoprotein substrate Non-substrate 0.7497 P-glycoprotein inhibitor I Non-inhibitor 0.9694 P-glycoprotein inhibitor II Non-inhibitor 0.9822 Renal organic cation transporter Non-inhibitor 0.8362 CYP450 2C9 substrate Non-substrate 0.8066 CYP450 2D6 substrate Non-substrate 0.7196 CYP450 3A4 substrate Non-substrate 0.5769 CYP450 1A2 substrate Inhibitor 0.9363 CYP450 2C9 inhibitor Non-inhibitor 0.949 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.9414 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8681 Ames test Non AMES toxic 0.7259 Carcinogenicity Non-carcinogens 0.9646 Biodegradation Not ready biodegradable 0.7361 Rat acute toxicity 2.1354 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9772 hERG inhibition (predictor II) Non-inhibitor 0.9292
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.0284449 predictedDarkChem Lite v0.1.0 [M-H]- 128.7759449 predictedDarkChem Lite v0.1.0 [M-H]- 127.96104 predictedDeepCCS 1.0 (2019) [M+H]+ 129.6031449 predictedDarkChem Lite v0.1.0 [M+H]+ 129.5849449 predictedDarkChem Lite v0.1.0 [M+H]+ 130.8004 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.2608449 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.3768449 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.77681 predictedDeepCCS 1.0 (2019)
Targets
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- 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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52