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Identification
NameMethylamine
Accession NumberDB01828  (EXPT02363)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number74-89-5
WeightAverage: 31.0571
Monoisotopic: 31.042199165
Chemical FormulaCH5N
InChI KeyBAVYZALUXZFZLV-UHFFFAOYSA-N
InChI
InChI=1S/CH5N/c1-2/h2H2,1H3
IUPAC Name
methanamine
SMILES
CN
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassPrimary amines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Citalopram Metabolism PathwayDrug metabolismSMP00627
Citalopram Action PathwayDrug actionSMP00424
Tyrosinemia Type IDiseaseSMP00218
Tyrosinemia, transient, of the newbornDiseaseSMP00494
Dopamine beta-hydroxylase deficiencyDiseaseSMP00498
Tyrosine MetabolismMetabolicSMP00006
AlkaptonuriaDiseaseSMP00169
HawkinsinuriaDiseaseSMP00190
Monoamine oxidase-a deficiency (MAO-A)DiseaseSMP00533
Disulfiram Action PathwayDrug actionSMP00429
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9759
Blood Brain Barrier+0.9394
Caco-2 permeable+0.6811
P-glycoprotein substrateNon-substrate0.8684
P-glycoprotein inhibitor INon-inhibitor0.9875
P-glycoprotein inhibitor IINon-inhibitor0.9877
Renal organic cation transporterNon-inhibitor0.8865
CYP450 2C9 substrateNon-substrate0.8546
CYP450 2D6 substrateNon-substrate0.7879
CYP450 3A4 substrateNon-substrate0.8005
CYP450 1A2 substrateNon-inhibitor0.9568
CYP450 2C9 substrateNon-inhibitor0.9616
CYP450 2D6 substrateNon-inhibitor0.9538
CYP450 2C19 substrateNon-inhibitor0.9736
CYP450 3A4 substrateNon-inhibitor0.9643
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9433
Ames testNon AMES toxic0.9444
CarcinogenicityCarcinogens 0.5549
BiodegradationReady biodegradable0.7561
Rat acute toxicity2.3442 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9495
hERG inhibition (predictor II)Non-inhibitor0.9672
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-93.4 °CPhysProp
boiling point-6.3 °CPhysProp
water solubility1.08E+006 mg/L (at 25 °C)SCHWEIZER,AE ET AL. (1978)
logP-0.57HANSCH,C ET AL. (1995)
pKa10.6DEAN,JA (1987)
Predicted Properties
PropertyValueSource
Water Solubility367.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.63ChemAxon
logS1.07ALOGPS
pKa (Strongest Basic)10.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.92 m3·mol-1ChemAxon
Polarizability3.86 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS/MSMS1D NMR2D NMR
References
Synthesis Reference

Charles Pigerol, Pierre Eymard, Jean-Claude Vernieres, Jean-Pierre Werbenec, “Active derivatives of methylamine, therapeutic compositions containing the same and processes for preparing the said derivatives and compositions.” U.S. Patent US4026925, issued March, 1956.

US4026925
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ammonia channel

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Ammonia channel P69681 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16