Methylecgonine

Identification

Name
Methylecgonine
Accession Number
DB04688
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Ecgonine methyl ester
Categories
UNII
Y35FJB3QBJ
CAS number
7143-09-1
Weight
Average: 199.2469
Monoisotopic: 199.120843415
Chemical Formula
C10H17NO3
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-2 chain C regionNot AvailableHuman
UIg kappa chain C regionNot AvailableHuman
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
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
7-NitroindazoleThe risk or severity of adverse effects can be increased when 7-Nitroindazole is combined with Methylecgonine.
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineThe risk or severity of adverse effects can be increased when Methylecgonine is combined with 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline.
AcepromazineThe risk or severity of adverse effects can be increased when Acepromazine is combined with Methylecgonine.
AceprometazineThe risk or severity of adverse effects can be increased when Aceprometazine is combined with Methylecgonine.
AdipiplonThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Adipiplon.
AgomelatineThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Agomelatine.
AlaproclateThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Alaproclate.
AlfaxaloneThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Alfaxalone.
AlfentanilThe risk or severity of adverse effects can be increased when Alfentanil is combined with Methylecgonine.
AllopregnanoloneThe risk or severity of adverse effects can be increased when Methylecgonine is combined with Allopregnanolone.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
104904
PubChem Substance
46509033
ChemSpider
94674
BindingDB
50417947
ChEBI
31529
ChEMBL
CHEMBL1232472
HET
ECG
PDB Entries
2ajy / 2ajz

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
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

Taxonomy

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
show 4 more
Substituents
Piperidinecarboxylic acid / Tropane alkaloid / Beta-hydroxy acid / Hydroxy acid / Piperidine / N-alkylpyrrolidine / Methyl ester / Pyrrolidine / Cyclic alcohol / Amino acid or derivatives
show 19 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
tertiary amino compound, tropane alkaloid, methyl ester (CHEBI:31529)

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]
Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 11, 2007 11:49 / Updated on August 02, 2018 05:24