4-Phenyl-1h-Imidazole
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Identification
- Generic Name
- 4-Phenyl-1h-Imidazole
- DrugBank Accession Number
- DB03254
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 144.1732
Monoisotopic: 144.068748266 - Chemical Formula
- C9H8N2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPutative cytochrome P450 Not Available Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) - 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
- 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
- Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 4-phenylimidazole / 5-phenylimidazole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8VQ67XR7XY
- CAS number
- Not Available
- InChI Key
- XHLKOHSAWQPOFO-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
- IUPAC Name
- 5-phenyl-1H-imidazole
- SMILES
- N1C=NC=C1C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 69590
- PubChem Substance
- 46505188
- ChemSpider
- 62794
- BindingDB
- 24656
- ChEMBL
- CHEMBL14145
- ZINC
- ZINC000004692811
- PDBe Ligand
- 231
- PDB Entries
- 1e9x / 1f4t / 1odo / 1phf / 1s1f / 2d0t / 2rfc / 3e5k / 4u72 / 4u74 … show 6 more
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 28.9 mg/mL ALOGPS logP 1.62 ALOGPS logP 1.42 Chemaxon logS -0.7 ALOGPS pKa (Strongest Acidic) 12.32 Chemaxon pKa (Strongest Basic) 6.62 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 28.68 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.03 m3·mol-1 Chemaxon Polarizability 15.46 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 + 0.9712 Caco-2 permeable - 0.5619 P-glycoprotein substrate Non-substrate 0.7844 P-glycoprotein inhibitor I Non-inhibitor 0.9694 P-glycoprotein inhibitor II Non-inhibitor 0.9716 Renal organic cation transporter Non-inhibitor 0.8044 CYP450 2C9 substrate Non-substrate 0.8458 CYP450 2D6 substrate Non-substrate 0.9169 CYP450 3A4 substrate Non-substrate 0.8434 CYP450 1A2 substrate Inhibitor 0.6809 CYP450 2C9 inhibitor Non-inhibitor 0.7688 CYP450 2D6 inhibitor Non-inhibitor 0.8661 CYP450 2C19 inhibitor Inhibitor 0.5328 CYP450 3A4 inhibitor Non-inhibitor 0.8022 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6176 Ames test Non AMES toxic 0.6184 Carcinogenicity Non-carcinogens 0.9224 Biodegradation Not ready biodegradable 0.8743 Rat acute toxicity 2.1330 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9721 hERG inhibition (predictor II) Non-inhibitor 0.9453
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-2cc2b0e2a3e2088e74c6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-33f7e76bf43b43c2f9cb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-89ddb4c0df59695d1088 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-1e1086ae339790943f21 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-8900000000-c66201fd6a8651474115 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-9800000000-1c7b88d71d350f885325 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.8015001 predictedDarkChem Lite v0.1.0 [M-H]- 126.50217 predictedDeepCCS 1.0 (2019) [M+H]+ 131.0572001 predictedDarkChem Lite v0.1.0 [M+H]+ 129.35245 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.5018001 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.4365 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPutative cytochrome P450
- Kind
- Protein
- Organism
- Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
- Specific Function
- Catalyze oxidative C-C coupling reaction to polymerize flaviolin and form highly conjugated pigments which protect the soil bacterium from deleterious effects of UV irradiation (three isomers of bi...
- Gene Name
- cyp158a2
- Uniprot ID
- Q9FCA6
- Uniprot Name
- Biflaviolin synthase CYP158A2
- Molecular Weight
- 44354.085 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52