(3r)-1-Acetyl-3-Methylpiperidine
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Identification
- Generic Name
- (3r)-1-Acetyl-3-Methylpiperidine
- DrugBank Accession Number
- DB01742
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 141.2108
Monoisotopic: 141.115364107 - Chemical Formula
- C8H15NO
- 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 n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- N-acylpiperidines
- Direct Parent
- N-acylpiperidines
- Alternative Parents
- Tertiary carboxylic acid amides / Acetamides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Acetamide / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-acyl-piperidine / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- N-acylpiperidine (CHEBI:39688)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XKFPNHDGLSYZRC-SSDOTTSWSA-N
- InChI
- InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
- IUPAC Name
- 1-[(3R)-3-methylpiperidin-1-yl]ethan-1-one
- SMILES
- C[C@@H]1CCCN(C1)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449120
- PubChem Substance
- 46506076
- ChemSpider
- 395738
- ZINC
- ZINC000000389643
- PDBe Ligand
- 1P3
- PDB Entries
- 1w8l
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 139.0 mg/mL ALOGPS logP 0.91 ALOGPS logP 0.63 Chemaxon logS -0.01 ALOGPS pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.87 m3·mol-1 Chemaxon Polarizability 16.56 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.985 Blood Brain Barrier + 0.9952 Caco-2 permeable + 0.7615 P-glycoprotein substrate Substrate 0.5462 P-glycoprotein inhibitor I Non-inhibitor 0.838 P-glycoprotein inhibitor II Non-inhibitor 0.9869 Renal organic cation transporter Inhibitor 0.5225 CYP450 2C9 substrate Non-substrate 0.8587 CYP450 2D6 substrate Non-substrate 0.5 CYP450 3A4 substrate Substrate 0.5274 CYP450 1A2 substrate Non-inhibitor 0.6936 CYP450 2C9 inhibitor Non-inhibitor 0.8794 CYP450 2D6 inhibitor Non-inhibitor 0.9101 CYP450 2C19 inhibitor Non-inhibitor 0.6179 CYP450 3A4 inhibitor Non-inhibitor 0.9792 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9637 Ames test Non AMES toxic 0.8466 Carcinogenicity Non-carcinogens 0.9257 Biodegradation Ready biodegradable 0.7837 Rat acute toxicity 1.8808 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9068 hERG inhibition (predictor II) Non-inhibitor 0.8531
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-9200000000-c8ae3ceea1445557c461 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-3900000000-408f678b4b052b54ad4e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-d9932b16f5ebe14e32bc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6900000000-56bf82fc18dc0814538a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9600000000-567a13750907d9cbc1b8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9000000000-34ff74e1e7aab67414cc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053u-9000000000-0d2c3bfa87550d1f5fa9 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]- 131.70882 predictedDeepCCS 1.0 (2019) [M+H]+ 134.35431 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.33278 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 12, 2020 16:51