Methylamine

Identification

Name
Methylamine
Accession Number
DB01828  (EXPT02363)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
BSF23SJ79E
CAS number
74-89-5
Weight
Average: 31.0571
Monoisotopic: 31.042199165
Chemical Formula
CH5N
InChI Key
BAVYZALUXZFZLV-UHFFFAOYSA-N
InChI
InChI=1S/CH5N/c1-2/h2H2,1H3
IUPAC Name
methanamine
SMILES
CN

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAmmonia channelNot AvailableEscherichia coli (strain K12)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Tyrosine MetabolismMetabolic
Tyrosinemia, transient, of the newbornDisease
Tyrosinemia Type IDisease
Citalopram Action PathwayDrug action
Disulfiram Action PathwayDrug action
Citalopram Metabolism PathwayDrug metabolism
AlkaptonuriaDisease
HawkinsinuriaDisease
Dopamine beta-hydroxylase deficiencyDisease
Monoamine oxidase-a deficiency (MAO-A)Disease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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 References
Not Available
External Links
Human Metabolome Database
HMDB60291
KEGG Compound
C00218
PubChem Compound
6329
PubChem Substance
46507449
ChemSpider
6089
BindingDB
50416492
ChEBI
16830
ChEMBL
CHEMBL43280
HET
NME
Wikipedia
Methylamine
PDB Entries
1apv / 1apw / 1ddy / 1u7c / 1v6d / 2g5z / 2k4g / 2kvj / 3axk / 3axm
show 3 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-93.4 °CPhysProp
boiling point (°C)-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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.9616
CYP450 2D6 inhibitorNon-inhibitor0.9538
CYP450 2C19 inhibitorNon-inhibitor0.9736
CYP450 3A4 inhibitorNon-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
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-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-43b9d7b881c659f2ceb1
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-93f5049fa2e67d0da26d
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-53c64a174764bada8913
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-1c10568342e547416eaf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Monoalkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Organopnictogen compound / Hydrocarbon derivative / Primary aliphatic amine / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
one-carbon compound, primary aliphatic amine, methylamines (CHEBI:16830) / a small molecule (METHYLAMINE)

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Uniporter activity
Specific Function
Involved in the uptake of ammonia.
Gene Name
amtB
Uniprot ID
P69681
Uniprot Name
Ammonia channel
Molecular Weight
44514.335 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]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:05