NAV

Gluco-Phenylimidazole

Identification

Generic Name
Gluco-Phenylimidazole
DrugBank Accession Number
DB02862
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 276.2878
Monoisotopic: 276.11100701
Chemical Formula
C14H16N2O4
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Imidazopyridines / N-substituted imidazoles / Benzene and substituted derivatives / Heteroaromatic compounds / Secondary alcohols / Polyols / Azacyclic compounds / Primary alcohols / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
4-phenylimidazole / 5-phenylimidazole / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidazopyridine / Monocyclic benzene moiety
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DLVNFMROYKHANV-FVCCEPFGSA-N
InChI
InChI=1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1
IUPAC Name
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol
SMILES
[H][C@]1(CO)N2C=C(N=C2[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
5288604
PubChem Substance
46508718
ChemSpider
4450732
ZINC
ZINC000033821368
PDBe Ligand
IDD
PDB Entries
1lq2 / 1x38

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 Solubility9.89 mg/mLALOGPS
logP0.01ALOGPS
logP-0.43Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.29Chemaxon
pKa (Strongest Basic)4.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area98.74 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity70.48 m3·mol-1Chemaxon
Polarizability28.66 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9527
Blood Brain Barrier+0.5133
Caco-2 permeable-0.7124
P-glycoprotein substrateSubstrate0.5385
P-glycoprotein inhibitor INon-inhibitor0.9544
P-glycoprotein inhibitor IINon-inhibitor0.8714
Renal organic cation transporterNon-inhibitor0.75
CYP450 2C9 substrateNon-substrate0.7807
CYP450 2D6 substrateNon-substrate0.7865
CYP450 3A4 substrateNon-substrate0.6195
CYP450 1A2 substrateNon-inhibitor0.6824
CYP450 2C9 inhibitorNon-inhibitor0.8996
CYP450 2D6 inhibitorNon-inhibitor0.8466
CYP450 2C19 inhibitorNon-inhibitor0.9077
CYP450 3A4 inhibitorNon-inhibitor0.904
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7583
Ames testNon AMES toxic0.762
CarcinogenicityNon-carcinogens0.9369
BiodegradationNot ready biodegradable0.9891
Rat acute toxicity2.3101 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9718
hERG inhibition (predictor II)Non-inhibitor0.7773
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-MSsplash10-0l02-4290000000-21f7e18a11a6fedb1c78
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-e1dfb5b9b69e47ca0e64
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-d6476ac9e4ffd1cd5e7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-c8e92926489a24d5dd1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0670-1930000000-984e7193369c58781218
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05xu-0290000000-72ed3bd4ad2ba918e8fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-2920000000-f37f821dcfed77edca90
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]-160.30681
predicted
DeepCCS 1.0 (2019)
[M+H]+162.70238
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.25783
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52