Identification
NameEthyl Oxo(Piperidin-1-Yl)Acetate
Accession NumberDB02419  (EXPT01313)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS number53074-96-7
WeightAverage: 185.2203
Monoisotopic: 185.105193351
Chemical FormulaC9H15NO3
InChI KeyASBDXHCMVYVJQQ-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Peptidyl-prolyl cis-trans isomerase AProteinunknownNot AvailableHumanP62937 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility31.0 mg/mLALOGPS
logP1.01ALOGPS
logP0.96ChemAxon
logS-0.78ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.71 m3·mol-1ChemAxon
Polarizability19.67 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9755
Blood Brain Barrier+0.9577
Caco-2 permeable+0.5336
P-glycoprotein substrateSubstrate0.5275
P-glycoprotein inhibitor INon-inhibitor0.5419
P-glycoprotein inhibitor IINon-inhibitor0.9214
Renal organic cation transporterNon-inhibitor0.7199
CYP450 2C9 substrateNon-substrate0.8612
CYP450 2D6 substrateNon-substrate0.7719
CYP450 3A4 substrateNon-substrate0.5888
CYP450 1A2 substrateNon-inhibitor0.7426
CYP450 2C9 inhibitorNon-inhibitor0.5412
CYP450 2D6 inhibitorNon-inhibitor0.9434
CYP450 2C19 inhibitorNon-inhibitor0.5494
CYP450 3A4 inhibitorNon-inhibitor0.9796
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6493
Ames testNon AMES toxic0.6547
CarcinogenicityNon-carcinogens0.9282
BiodegradationReady biodegradable0.8529
Rat acute toxicity2.1202 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9486
hERG inhibition (predictor II)Non-inhibitor0.8249
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentAlpha amino acids and derivatives
Alternative ParentsN-acylpiperidines / Tertiary carboxylic acid amides / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsAlpha-amino acid or derivatives / N-acyl-piperidine / Piperidine / Tertiary carboxylic acid amide / Carboxamide group / Carboxylic acid ester / Organoheterocyclic compound / Monocarboxylic acid or derivatives / Azacycle / Organic oxide
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsN-acylpiperidine (CHEBI:42150 )

Targets

Kind
Protein
Organism
Human
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. 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 September 01, 2017 10:51