Identification
- Generic Name
- 1-(biphenyl-4-ylmethyl)-1H-imidazole
- DrugBank Accession Number
- DB08369
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(biphenyl-4-ylmethyl)-1H-imidazole (DB08369)
- Weight
- Average: 234.2958
Monoisotopic: 234.115698458 - Chemical Formula
- C16H14N2
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome P450 2B6 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. 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- N-substituted imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Azole / Biphenyl / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / N-substituted imidazole / Organic nitrogen compound / Organoheterocyclic 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
- DLYMRVCQTVOYEW-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2
- IUPAC Name
- 1-({[1,1'-biphenyl]-4-yl}methyl)-1H-imidazole
- SMILES
- C(N1C=CN=C1)C1=CC=C(C=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12229396
- PubChem Substance
- 99444840
- ChemSpider
- 25057499
- BindingDB
- 50335350
- ChEMBL
- CHEMBL1235146
- ZINC
- ZINC000053683112
- PDBe Ligand
- PB2
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.0431 mg/mL ALOGPS logP 3.38 ALOGPS logP 3.45 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 6.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.82 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 73.66 m3·mol-1 Chemaxon Polarizability 26.45 Å3 Chemaxon Number of Rings 3 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 + 0.9889 Blood Brain Barrier + 0.9832 Caco-2 permeable + 0.6378 P-glycoprotein substrate Non-substrate 0.6851 P-glycoprotein inhibitor I Non-inhibitor 0.921 P-glycoprotein inhibitor II Non-inhibitor 0.6484 Renal organic cation transporter Inhibitor 0.5934 CYP450 2C9 substrate Non-substrate 0.8249 CYP450 2D6 substrate Non-substrate 0.8723 CYP450 3A4 substrate Non-substrate 0.7614 CYP450 1A2 substrate Inhibitor 0.9087 CYP450 2C9 inhibitor Inhibitor 0.5164 CYP450 2D6 inhibitor Inhibitor 0.729 CYP450 2C19 inhibitor Inhibitor 0.8412 CYP450 3A4 inhibitor Inhibitor 0.6337 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.979 Ames test AMES toxic 0.8245 Carcinogenicity Non-carcinogens 0.8785 Biodegradation Not ready biodegradable 0.9517 Rat acute toxicity 2.6443 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8911 hERG inhibition (predictor II) Non-inhibitor 0.524
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0159-5960000000-bf613b702f51f9c529fc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0940000000-677061733c77f413569b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-e4361014d8631916a117 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0960000000-1a594c0137b0f3a5dfa7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0980000000-cfef0f6ecb5974ca910c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-485b0c9a1dcef12dd7f4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kai-0910000000-87f3a833c96de8429ff7 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]- 168.0384859 predictedDarkChem Lite v0.1.0 [M-H]- 154.20998 predictedDeepCCS 1.0 (2019) [M+H]+ 169.1761859 predictedDarkChem Lite v0.1.0 [M+H]+ 156.60553 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.6087859 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.62645 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Steroid hydroxylase activity
- Specific Function
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
- Gene Name
- CYP2B6
- Uniprot ID
- P20813
- Uniprot Name
- Cytochrome P450 2B6
- Molecular Weight
- 56277.81 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 21:31 / Updated at June 12, 2020 16:52