Methylecgonine
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Methylecgonine
- DrugBank Accession Number
- DB04688
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 199.2469
Monoisotopic: 199.120843415 - Chemical Formula
- C10H17NO3
- Synonyms
- Ecgonine methyl ester
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UImmunoglobulin heavy constant gamma 2 Not Available Humans UImmunoglobulin kappa constant Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareIsocarboxazid The risk or severity of adverse effects can be increased when Methylecgonine is combined with Isocarboxazid. Linezolid The risk or severity of adverse effects can be increased when Methylecgonine is combined with Linezolid. Methylene blue The risk or severity of adverse effects can be increased when Methylecgonine is combined with Methylene blue. Metoclopramide The therapeutic efficacy of Metoclopramide can be decreased when used in combination with Methylecgonine. Minaprine The risk or severity of adverse effects can be increased when Methylecgonine is combined with Minaprine. - 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 show 4 more
- 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
- External Links
- 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
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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
Property Value Source Water Solubility 587.0 mg/mL ALOGPS logP 0.14 ALOGPS logP -0.21 Chemaxon logS 0.47 ALOGPS pKa (Strongest Acidic) 14.6 Chemaxon pKa (Strongest Basic) 9.04 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 51.34 m3·mol-1 Chemaxon Polarizability 21.05 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7991 Blood Brain Barrier + 0.8824 Caco-2 permeable + 0.748 P-glycoprotein substrate Non-substrate 0.5304 P-glycoprotein inhibitor I Non-inhibitor 0.5359 P-glycoprotein inhibitor II Non-inhibitor 0.9815 Renal organic cation transporter Non-inhibitor 0.5248 CYP450 2C9 substrate Non-substrate 0.7808 CYP450 2D6 substrate Non-substrate 0.7909 CYP450 3A4 substrate Substrate 0.6138 CYP450 1A2 substrate Non-inhibitor 0.8409 CYP450 2C9 inhibitor Non-inhibitor 0.9527 CYP450 2D6 inhibitor Non-inhibitor 0.8729 CYP450 2C19 inhibitor Non-inhibitor 0.9477 CYP450 3A4 inhibitor Non-inhibitor 0.9848 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9855 Ames test Non AMES toxic 0.754 Carcinogenicity Non-carcinogens 0.9624 Biodegradation Ready biodegradable 0.5936 Rat acute toxicity 2.6061 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9177 hERG inhibition (predictor II) Non-inhibitor 0.9158
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-ada912d7add3852a4ce8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-55c4637a745666214208 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ul0-2920000000-82a2e56097dbafd558b7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00tb-1900000000-5c49cf57e5f0e8bc2181 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ec-3900000000-e6a094e5101297019286 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-4900000000-1cdf63d90a74d3fc9be1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.3787509 predictedDarkChem Lite v0.1.0 [M-H]- 147.76045 predictedDeepCCS 1.0 (2019) [M+H]+ 146.1122509 predictedDarkChem Lite v0.1.0 [M+H]+ 149.95059 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.2226509 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.95576 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsImmunoglobulin heavy constant gamma 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Constant region of immunoglobulin heavy chains. Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268)
- Specific Function
- antigen binding
- Gene Name
- IGHG2
- Uniprot ID
- P01859
- Uniprot Name
- Immunoglobulin heavy constant gamma 2
- Molecular Weight
- 43805.48 Da
References
- 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]
2. DetailsImmunoglobulin kappa constant
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Constant region of immunoglobulin light chains. Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268)
- Specific Function
- antigen binding
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Immunoglobulin kappa constant
- Molecular Weight
- 11764.95 Da
References
- 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