Identification
- Generic Name
- 4-(1H-IMIDAZOL-1-YL)PHENOL
- DrugBank Accession Number
- DB08214
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(1H-IMIDAZOL-1-YL)PHENOL (DB08214)
- Weight
- Average: 160.1726
Monoisotopic: 160.063662888 - Chemical Formula
- C9H8N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, inducible Not Available Humans - 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / N-substituted imidazoles / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-phenylimidazole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / N-substituted imidazole / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CYKCUAPYWQDIKR-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
- IUPAC Name
- 4-(1H-imidazol-1-yl)phenol
- SMILES
- OC1=CC=C(C=C1)N1C=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 82315
- PubChem Substance
- 99444685
- ChemSpider
- 74286
- BindingDB
- 105193
- ChEMBL
- CHEMBL275339
- ZINC
- ZINC000000066090
- PDBe Ligand
- MSR
- PDB Entries
- 2orq / 3p0z / 3qhd / 4m5r
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 2.41 mg/mL ALOGPS logP 0.87 ALOGPS logP 1.43 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 10.69 Chemaxon pKa (Strongest Basic) 6.06 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.05 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 55.99 m3·mol-1 Chemaxon Polarizability 16.41 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9818 Blood Brain Barrier + 0.9839 Caco-2 permeable + 0.5971 P-glycoprotein substrate Non-substrate 0.8216 P-glycoprotein inhibitor I Non-inhibitor 0.9557 P-glycoprotein inhibitor II Non-inhibitor 0.7391 Renal organic cation transporter Non-inhibitor 0.792 CYP450 2C9 substrate Non-substrate 0.7753 CYP450 2D6 substrate Non-substrate 0.8336 CYP450 3A4 substrate Non-substrate 0.7198 CYP450 1A2 substrate Inhibitor 0.8466 CYP450 2C9 inhibitor Non-inhibitor 0.7761 CYP450 2D6 inhibitor Inhibitor 0.749 CYP450 2C19 inhibitor Non-inhibitor 0.8253 CYP450 3A4 inhibitor Non-inhibitor 0.5557 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7042 Ames test AMES toxic 0.58 Carcinogenicity Non-carcinogens 0.89 Biodegradation Not ready biodegradable 0.9305 Rat acute toxicity 2.4082 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8891 hERG inhibition (predictor II) Non-inhibitor 0.842
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 Da
References
- 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 21:29 / Updated at June 12, 2020 16:52