(3r)-1-Acetyl-3-Methylpiperidine

Identification

Name
(3r)-1-Acetyl-3-Methylpiperidine
Accession Number
DB01742
Description
Not Available
Type
Small Molecule
Groups
Experimental
Purchasing individual compounds or compound libraries for your research?
Learn More
Structure
Thumb
Weight
Average: 141.2108
Monoisotopic: 141.115364107
Chemical Formula
C8H15NO
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeptidyl-prolyl cis-trans isomerase ANot 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
Learn about our commercial Adverse Effects data.
Learn More
Toxicity
Not Available
Affected organisms
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)

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[[email protected]@H]1CCCN(C1)C(C)=O

References

General References
Not Available
PubChem Compound
449120
PubChem Substance
46506076
ChemSpider
395738
ZINC
ZINC000000389643
PDBe Ligand
1P3
PDB Entries
1w8l

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 Solubility139.0 mg/mLALOGPS
logP0.91ALOGPS
logP0.63ChemAxon
logS-0.01ALOGPS
pKa (Strongest Basic)0.018ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.87 m3·mol-1ChemAxon
Polarizability16.56 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.985
Blood Brain Barrier+0.9952
Caco-2 permeable+0.7615
P-glycoprotein substrateSubstrate0.5462
P-glycoprotein inhibitor INon-inhibitor0.838
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterInhibitor0.5225
CYP450 2C9 substrateNon-substrate0.8587
CYP450 2D6 substrateNon-substrate0.5
CYP450 3A4 substrateSubstrate0.5274
CYP450 1A2 substrateNon-inhibitor0.6936
CYP450 2C9 inhibitorNon-inhibitor0.8794
CYP450 2D6 inhibitorNon-inhibitor0.9101
CYP450 2C19 inhibitorNon-inhibitor0.6179
CYP450 3A4 inhibitorNon-inhibitor0.9792
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9637
Ames testNon AMES toxic0.8466
CarcinogenicityNon-carcinogens0.9257
BiodegradationReady biodegradable0.7837
Rat acute toxicity1.8808 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9068
hERG inhibition (predictor II)Non-inhibitor0.8531
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on June 12, 2020 10:51

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates