1-ACETYL-2-CARBOXYPIPERIDINE

Identification

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Name
1-ACETYL-2-CARBOXYPIPERIDINE
Accession Number
DB07384
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 171.1937
Monoisotopic: 171.089543287
Chemical Formula
C8H13NO3
InChI Key
JACZWLDAHFCGCC-ZETCQYMHSA-N
InChI
InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
IUPAC Name
(2S)-1-acetylpiperidine-2-carboxylic acid
SMILES
[H][C@]1(CCCCN1C(C)=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UATP synthase subunit alpha, mitochondrialNot AvailableHumans
UATP synthase subunit beta, mitochondrialNot AvailableHumans
UATP synthase subunit gamma, mitochondrialNot 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
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
PubChem Compound
5287692
PubChem Substance
99443855
ChemSpider
4450009
HET
APP

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 Solubility303.0 mg/mLALOGPS
logP0.16ALOGPS
logP-0.043ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-0.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.23 m3·mol-1ChemAxon
Polarizability17.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9207
Blood Brain Barrier+0.7649
Caco-2 permeable+0.6506
P-glycoprotein substrateNon-substrate0.5736
P-glycoprotein inhibitor INon-inhibitor0.8487
P-glycoprotein inhibitor IINon-inhibitor0.972
Renal organic cation transporterNon-inhibitor0.7352
CYP450 2C9 substrateNon-substrate0.7792
CYP450 2D6 substrateNon-substrate0.6809
CYP450 3A4 substrateNon-substrate0.5461
CYP450 1A2 substrateNon-inhibitor0.9084
CYP450 2C9 inhibitorNon-inhibitor0.9288
CYP450 2D6 inhibitorNon-inhibitor0.9675
CYP450 2C19 inhibitorNon-inhibitor0.9131
CYP450 3A4 inhibitorNon-inhibitor0.9715
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9772
Ames testNon AMES toxic0.8217
CarcinogenicityNon-carcinogens0.9666
BiodegradationReady biodegradable0.7715
Rat acute toxicity1.8616 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9743
hERG inhibition (predictor II)Non-inhibitor0.9613
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-L-alpha-amino acids
Alternative Parents
Piperidinecarboxylic acids / N-acylpiperidines / Tertiary carboxylic acid amides / Acetamides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
N-acyl-l-alpha-amino acid / N-acyl-piperidine / Piperidinecarboxylic acid / Piperidine / Tertiary carboxylic acid amide / Acetamide / Carboxamide group / Azacycle / Organoheterocyclic compound / Monocarboxylic acid or derivatives
show 10 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
N-acylpiperidine, piperidinemonocarboxylic acid (CHEBI:40797)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5A1
Uniprot ID
P25705
Uniprot Name
ATP synthase subunit alpha, mitochondrial
Molecular Weight
59750.06 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5B
Uniprot ID
P06576
Uniprot Name
ATP synthase subunit beta, mitochondrial
Molecular Weight
56559.42 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5C1
Uniprot ID
P36542
Uniprot Name
ATP synthase subunit gamma, mitochondrial
Molecular Weight
32995.665 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 September 15, 2010 15:21 / Updated on June 04, 2019 06:39