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Identification
Name1-Methylimidazole
Accession NumberDB02671  (EXPT00077)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIIP4617QS63Y
CAS number616-47-7
WeightAverage: 83.1118
Monoisotopic: 83.060923234
Chemical FormulaC4H7N2
InChI KeyInChIKey=MCTWTZJPVLRJOU-UHFFFAOYSA-O
InChI
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1
IUPAC Name
1-methyl-1H-imidazol-3-ium
SMILES
CN1C=C[NH+]=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6361
Blood Brain Barrier+0.9754
Caco-2 permeable+0.6093
P-glycoprotein substrateNon-substrate0.7224
P-glycoprotein inhibitor INon-inhibitor0.9857
P-glycoprotein inhibitor IINon-inhibitor0.9494
Renal organic cation transporterNon-inhibitor0.7455
CYP450 2C9 substrateNon-substrate0.8235
CYP450 2D6 substrateNon-substrate0.8845
CYP450 3A4 substrateNon-substrate0.7897
CYP450 1A2 substrateNon-inhibitor0.9291
CYP450 2C9 inhibitorNon-inhibitor0.9215
CYP450 2D6 inhibitorNon-inhibitor0.8937
CYP450 2C19 inhibitorNon-inhibitor0.925
CYP450 3A4 inhibitorNon-inhibitor0.8809
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6544
Ames testNon AMES toxic0.7417
CarcinogenicityNon-carcinogens0.9175
BiodegradationReady biodegradable0.7428
Rat acute toxicity2.4165 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8629
hERG inhibition (predictor II)Non-inhibitor0.8881
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-6 °CPhysProp
boiling point195.5 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP-0.06HANSCH,C ET AL. (1995)
pKa6.95 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility2.26 mg/mLALOGPS
logP-1.5ALOGPS
logP0.078ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)6.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.96 m3·mol-1ChemAxon
Polarizability9 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Oxygen transporter activity
Specific Function:
Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
Gene Name:
MB
Uniprot ID:
P02144
Molecular Weight:
17183.725 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. 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 ]
Kind
Protein
Organism
Bradyrhizobium japonicum (strain USDA 110)
Pharmacological action
unknown
General Function:
Phosphorelay sensor kinase activity
Specific Function:
Putative oxygen sensor; modulates the activity of FixJ, a transcriptional activator of nitrogen fixation fixK gene. FixL probably acts as a kinase that phosphorylates FixJ.
Gene Name:
fixL
Uniprot ID:
P23222
Molecular Weight:
55651.92 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18