Ethyl Oxo(Piperidin-1-Yl)Acetate
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Identification
- Generic Name
- Ethyl Oxo(Piperidin-1-Yl)Acetate
- DrugBank Accession Number
- DB02419
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 185.2203
Monoisotopic: 185.105193351 - Chemical Formula
- C9H15NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptidyl-prolyl cis-trans isomerase A 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- N-acylpiperidines / Tertiary carboxylic acid amides / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-piperidine / Organic nitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- N-acylpiperidine (CHEBI:42150)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D7IIF4X1TU
- CAS number
- 53074-96-7
- InChI Key
- ASBDXHCMVYVJQQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
- IUPAC Name
- ethyl 2-oxo-2-(piperidin-1-yl)acetate
- SMILES
- CCOC(=O)C(=O)N1CCCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 104406
- PubChem Substance
- 46506075
- ChemSpider
- 94255
- ZINC
- ZINC000002149356
- PDBe Ligand
- E1P
- PDB Entries
- 1w8m
Clinical Trials
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 31.0 mg/mL ALOGPS logP 1.01 ALOGPS logP 0.96 Chemaxon logS -0.78 ALOGPS pKa (Strongest Basic) -4.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 46.61 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 47.71 m3·mol-1 Chemaxon Polarizability 19.67 Å3 Chemaxon Number of Rings 1 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 + 0.9755 Blood Brain Barrier + 0.9577 Caco-2 permeable + 0.5336 P-glycoprotein substrate Substrate 0.5275 P-glycoprotein inhibitor I Non-inhibitor 0.5419 P-glycoprotein inhibitor II Non-inhibitor 0.9214 Renal organic cation transporter Non-inhibitor 0.7199 CYP450 2C9 substrate Non-substrate 0.8612 CYP450 2D6 substrate Non-substrate 0.7719 CYP450 3A4 substrate Non-substrate 0.5888 CYP450 1A2 substrate Non-inhibitor 0.7426 CYP450 2C9 inhibitor Non-inhibitor 0.5412 CYP450 2D6 inhibitor Non-inhibitor 0.9434 CYP450 2C19 inhibitor Non-inhibitor 0.5494 CYP450 3A4 inhibitor Non-inhibitor 0.9796 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6493 Ames test Non AMES toxic 0.6547 Carcinogenicity Non-carcinogens 0.9282 Biodegradation Ready biodegradable 0.8529 Rat acute toxicity 2.1202 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9486 hERG inhibition (predictor II) Non-inhibitor 0.8249
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-5900000000-55f061c2a2418d018eec Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1900000000-70275429d0f71efbe154 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1900000000-1e8eadd729b8eaac32ca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9800000000-c0b7fd2ffa067b184d19 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p6-4900000000-60396f29649f50a89e49 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-9100000000-d6f40418238cf812b09f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0awc-9200000000-26c2b72853fda9f79c3e 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]- 145.0688813 predictedDarkChem Lite v0.1.0 [M-H]- 144.68126 predictedDeepCCS 1.0 (2019) [M+H]+ 146.0222813 predictedDarkChem Lite v0.1.0 [M+H]+ 147.32027 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.3726813 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.77606 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPeptidyl-prolyl cis-trans isomerase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.
- Gene Name
- PPIA
- Uniprot ID
- P62937
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase A
- Molecular Weight
- 18012.42 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:16