NAV

4-Phenyl-1h-Imidazole

Identification

Generic Name
4-Phenyl-1h-Imidazole
DrugBank Accession Number
DB03254
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 144.1732
Monoisotopic: 144.068748266
Chemical Formula
C9H8N2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPutative cytochrome P450Not AvailableStreptomyces 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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility28.9 mg/mLALOGPS
logP1.62ALOGPS
logP1.42Chemaxon
logS-0.7ALOGPS
pKa (Strongest Acidic)12.32Chemaxon
pKa (Strongest Basic)6.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area28.68 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity44.03 m3·mol-1Chemaxon
Polarizability15.46 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9712
Caco-2 permeable-0.5619
P-glycoprotein substrateNon-substrate0.7844
P-glycoprotein inhibitor INon-inhibitor0.9694
P-glycoprotein inhibitor IINon-inhibitor0.9716
Renal organic cation transporterNon-inhibitor0.8044
CYP450 2C9 substrateNon-substrate0.8458
CYP450 2D6 substrateNon-substrate0.9169
CYP450 3A4 substrateNon-substrate0.8434
CYP450 1A2 substrateInhibitor0.6809
CYP450 2C9 inhibitorNon-inhibitor0.7688
CYP450 2D6 inhibitorNon-inhibitor0.8661
CYP450 2C19 inhibitorInhibitor0.5328
CYP450 3A4 inhibitorNon-inhibitor0.8022
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6176
Ames testNon AMES toxic0.6184
CarcinogenicityNon-carcinogens0.9224
BiodegradationNot ready biodegradable0.8743
Rat acute toxicity2.1330 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9721
hERG inhibition (predictor II)Non-inhibitor0.9453
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-2cc2b0e2a3e2088e74c6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-33f7e76bf43b43c2f9cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-89ddb4c0df59695d1088
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-1e1086ae339790943f21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8900000000-c66201fd6a8651474115
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-9800000000-1c7b88d71d350f885325
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.8015001
predicted
DarkChem Lite v0.1.0
[M-H]-126.50217
predicted
DeepCCS 1.0 (2019)
[M+H]+131.0572001
predicted
DarkChem Lite v0.1.0
[M+H]+129.35245
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.5018001
predicted
DarkChem Lite v0.1.0
[M+Na]+138.4365
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Putative 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