1-(biphenyl-4-ylmethyl)-1H-imidazole

Identification

Name
1-(biphenyl-4-ylmethyl)-1H-imidazole
Accession Number
DB08369
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 234.2958
Monoisotopic: 234.115698458
Chemical Formula
C16H14N2
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-[(4-phenylphenyl)methyl]-1H-imidazole
SMILES
C(N1C=CN=C1)C1=CC=C(C=C1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome P450 2B6Not AvailableHumans
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
PubChem Compound
12229396
PubChem Substance
99444840
ChemSpider
25057499
BindingDB
50335350
ChEMBL
CHEMBL1235146
ZINC
ZINC000053683112
PDBe Ligand
PB2
PDB Entries
3g5n / 3g93

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 Solubility0.0431 mg/mLALOGPS
logP3.38ALOGPS
logP3.45ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.66 m3·mol-1ChemAxon
Polarizability26.45 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9889
Blood Brain Barrier+0.9832
Caco-2 permeable+0.6378
P-glycoprotein substrateNon-substrate0.6851
P-glycoprotein inhibitor INon-inhibitor0.921
P-glycoprotein inhibitor IINon-inhibitor0.6484
Renal organic cation transporterInhibitor0.5934
CYP450 2C9 substrateNon-substrate0.8249
CYP450 2D6 substrateNon-substrate0.8723
CYP450 3A4 substrateNon-substrate0.7614
CYP450 1A2 substrateInhibitor0.9087
CYP450 2C9 inhibitorInhibitor0.5164
CYP450 2D6 inhibitorInhibitor0.729
CYP450 2C19 inhibitorInhibitor0.8412
CYP450 3A4 inhibitorInhibitor0.6337
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.979
Ames testAMES toxic0.8245
CarcinogenicityNon-carcinogens0.8785
BiodegradationNot ready biodegradable0.9517
Rat acute toxicity2.6443 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8911
hERG inhibition (predictor II)Non-inhibitor0.524
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
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

Taxonomy

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
Biphenyl / N-substituted imidazole / Heteroaromatic compound / Imidazole / Azole / Azacycle / Organoheterocyclic compound / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:31 / Updated on March 01, 2020 20:16

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