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Identification
NameMethylamine
Accession NumberDB01828  (EXPT02363)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsMonoalkylamines
Substituentsprimary aliphatic amine; primary amine
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9759
Blood Brain Barrier + 0.9394
Caco-2 permeable + 0.6811
P-glycoprotein substrate Non-substrate 0.8684
P-glycoprotein inhibitor I Non-inhibitor 0.9875
P-glycoprotein inhibitor II Non-inhibitor 0.9877
Renal organic cation transporter Non-inhibitor 0.8865
CYP450 2C9 substrate Non-substrate 0.8546
CYP450 2D6 substrate Non-substrate 0.7879
CYP450 3A4 substrate Non-substrate 0.8005
CYP450 1A2 substrate Non-inhibitor 0.9568
CYP450 2C9 substrate Non-inhibitor 0.9616
CYP450 2D6 substrate Non-inhibitor 0.9538
CYP450 2C19 substrate Non-inhibitor 0.9736
CYP450 3A4 substrate Non-inhibitor 0.9643
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9433
Ames test Non AMES toxic 0.9444
Carcinogenicity Carcinogens 0.5549
Biodegradation Ready biodegradable 0.7561
Rat acute toxicity 2.3442 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9495
hERG inhibition (predictor II) Non-inhibitor 0.9672
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 solubility3.67e+02 g/lALOGPS
logP-1.1ALOGPS
logP-0.63ChemAxon
logS1.07ALOGPS
pKa (strongest basic)10.08ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area26.02ChemAxon
rotatable bond count0ChemAxon
refractivity9.92ChemAxon
polarizability3.86ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraMS/MS1D 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
ResourceLink
KEGG CompoundC00218
PubChem Compound6329
PubChem Substance46507449
ChemSpider6089
ChEBI16830
ChEMBL
HETNME
WikipediaMethylamine
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