Identification

Generic Name
Methylecgonine
DrugBank Accession Number
DB04688
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 199.2469
Monoisotopic: 199.120843415
Chemical Formula
C10H17NO3
Synonyms
  • Ecgonine methyl ester

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-2 chain C regionNot AvailableHumans
UIg kappa chain C regionNot AvailableHumans
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
Adverseeffects
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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.
DrugInteraction
IsocarboxazidThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Isocarboxazid.
LinezolidThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Linezolid.
Methylene blueThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Methylene blue.
MetoclopramideThe therapeutic efficacy of Metoclopramide can be decreased when used in combination with Methylecgonine.
MinaprineThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Minaprine.
MoclobemideThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Moclobemide.
NialamideThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Nialamide.
PargylineThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Pargyline.
PhenelzineThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Phenelzine.
ProcaineThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Procaine.
Interactions
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Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Tropane alkaloids
Sub Class
Not Available
Direct Parent
Tropane alkaloids
Alternative Parents
Piperidinecarboxylic acids / Beta hydroxy acids and derivatives / N-alkylpyrrolidines / Methyl esters / Trialkylamines / Secondary alcohols / Cyclic alcohols and derivatives / Amino acids and derivatives / Monocarboxylic acids and derivatives / Azacyclic compounds
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Substituents
Alcohol / Aliphatic heteropolycyclic compound / Amine / Amino acid or derivatives / Azacycle / Beta-hydroxy acid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol
show 19 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
tertiary amino compound, tropane alkaloid, methyl ester (CHEBI:31529)
Affected organisms
Not Available

Chemical Identifiers

UNII
Y35FJB3QBJ
CAS number
7143-09-1
InChI Key
QIQNNBXHAYSQRY-UYXSQOIJSA-N
InChI
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
IUPAC Name
methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@@]([H])(O)C2

References

General References
Not Available
PubChem Compound
104904
PubChem Substance
46509033
ChemSpider
94674
BindingDB
50417947
ChEBI
31529
ChEMBL
CHEMBL1232472
ZINC
ZINC000004654765
PDBe Ligand
ECG
PDB Entries
2ajy / 2ajz

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 Solubility587.0 mg/mLALOGPS
logP0.14ALOGPS
logP-0.21ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)9.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.34 m3·mol-1ChemAxon
Polarizability21.05 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7991
Blood Brain Barrier+0.8824
Caco-2 permeable+0.748
P-glycoprotein substrateNon-substrate0.5304
P-glycoprotein inhibitor INon-inhibitor0.5359
P-glycoprotein inhibitor IINon-inhibitor0.9815
Renal organic cation transporterNon-inhibitor0.5248
CYP450 2C9 substrateNon-substrate0.7808
CYP450 2D6 substrateNon-substrate0.7909
CYP450 3A4 substrateSubstrate0.6138
CYP450 1A2 substrateNon-inhibitor0.8409
CYP450 2C9 inhibitorNon-inhibitor0.9527
CYP450 2D6 inhibitorNon-inhibitor0.8729
CYP450 2C19 inhibitorNon-inhibitor0.9477
CYP450 3A4 inhibitorNon-inhibitor0.9848
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9855
Ames testNon AMES toxic0.754
CarcinogenicityNon-carcinogens0.9624
BiodegradationReady biodegradable0.5936
Rat acute toxicity2.6061 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9177
hERG inhibition (predictor II)Non-inhibitor0.9158
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 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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG2
Uniprot ID
P01859
Uniprot Name
Ig gamma-2 chain C region
Molecular Weight
35900.445 Da
References
  1. 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. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGKC
Uniprot ID
P01834
Uniprot Name
Ig kappa chain C region
Molecular Weight
11608.765 Da
References
  1. 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. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52