N-Formylpiperidine

Identification

Name
N-Formylpiperidine
Accession Number
DB04113  (EXPT01477)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-1066 / NSC-404158
Categories
UNII
ZIQ29H6CZG
CAS number
Not Available
Weight
Average: 113.1576
Monoisotopic: 113.084063979
Chemical Formula
C6H11NO
InChI Key
FEWLNYSYJNLUOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
IUPAC Name
piperidine-1-carbaldehyde
SMILES
O=CN1CCCCC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0031702
PubChem Compound
17429
PubChem Substance
46508673
ChemSpider
16486
ChEMBL
CHEMBL1232817
HET
FPI
Wikipedia
N-Formylpiperidine
PDB Entries
1lde

Clinical Trials

Clinical Trials
Not Available

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 Solubility282.0 mg/mLALOGPS
logP0.21ALOGPS
logP0.22ChemAxon
logS0.4ALOGPS
pKa (Strongest Basic)-0.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.91 m3·mol-1ChemAxon
Polarizability12.5 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9579
Blood Brain Barrier+0.9894
Caco-2 permeable+0.7338
P-glycoprotein substrateNon-substrate0.5968
P-glycoprotein inhibitor INon-inhibitor0.9481
P-glycoprotein inhibitor IINon-inhibitor0.9798
Renal organic cation transporterInhibitor0.5996
CYP450 2C9 substrateNon-substrate0.8827
CYP450 2D6 substrateNon-substrate0.5305
CYP450 3A4 substrateNon-substrate0.6462
CYP450 1A2 substrateNon-inhibitor0.5922
CYP450 2C9 inhibitorNon-inhibitor0.8089
CYP450 2D6 inhibitorNon-inhibitor0.8795
CYP450 2C19 inhibitorNon-inhibitor0.6153
CYP450 3A4 inhibitorNon-inhibitor0.9439
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7755
Ames testNon AMES toxic0.8473
CarcinogenicityNon-carcinogens0.9239
BiodegradationNot ready biodegradable0.5499
Rat acute toxicity2.1374 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6221
hERG inhibition (predictor II)Non-inhibitor0.8629
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/MSsplash10-03di-1900000000-dc6e52d7c0eb84202af0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-5900000000-8259fe0c8812926f970b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-9000000000-87038b08555d5bb39f19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-666b903bfaba6dc0a570
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4900000000-1086eb16875b7ea59918
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-0833b6f48ca3717e2aa0

Taxonomy

Description
This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Not Available
Direct Parent
Piperidines
Alternative Parents
Tertiary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Piperidine / Tertiary carboxylic acid amide / Carboxamide group / Azacycle / Carboxylic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
N-acylpiperidine (CHEBI:42546)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 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 November 02, 2018 05:50