NAV

Cyclohexanepropanoic acid

Identification

Generic Name
Cyclohexanepropanoic acid
DrugBank Accession Number
DB02242
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 156.2221
Monoisotopic: 156.115029756
Chemical Formula
C9H16O2
Synonyms
  • 3-Cyclohexanepropionic acid
  • 3-Cyclohexylpropanoic acid
  • 3-Cyclohexylpropionic acid
External IDs
  • NSC-404945
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAromatic-amino-acid aminotransferaseNot AvailableParacoccus denitrificans
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
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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 carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring .
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Carbocyclic fatty acids
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homomonocyclic compound / Carbocyclic fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U36W9HNV6D
CAS number
701-97-3
InChI Key
HJZLEGIHUQOJBA-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
IUPAC Name
3-cyclohexylpropanoic acid
SMILES
OC(=O)CCC1CCCCC1

References

General References
Not Available
PubChem Compound
69702
PubChem Substance
46506643
ChemSpider
62903
ZINC
ZINC000000388386
PDBe Ligand
CXP
PDB Entries
2ay2 / 3ktj / 3ktk / 7p80 / 7p81

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 Solubility0.508 mg/mLALOGPS
logP3.09ALOGPS
logP2.52Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity43.02 m3·mol-1Chemaxon
Polarizability18.06 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9773
Blood Brain Barrier+0.9222
Caco-2 permeable+0.7199
P-glycoprotein substrateNon-substrate0.804
P-glycoprotein inhibitor INon-inhibitor0.9744
P-glycoprotein inhibitor IINon-inhibitor0.9654
Renal organic cation transporterNon-inhibitor0.8861
CYP450 2C9 substrateNon-substrate0.8446
CYP450 2D6 substrateNon-substrate0.9109
CYP450 3A4 substrateNon-substrate0.7917
CYP450 1A2 substrateNon-inhibitor0.7783
CYP450 2C9 inhibitorNon-inhibitor0.9446
CYP450 2D6 inhibitorNon-inhibitor0.9689
CYP450 2C19 inhibitorNon-inhibitor0.9803
CYP450 3A4 inhibitorNon-inhibitor0.9668
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9844
Ames testNon AMES toxic0.9061
CarcinogenicityNon-carcinogens0.843
BiodegradationReady biodegradable0.8324
Rat acute toxicity1.7117 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8721
hERG inhibition (predictor II)Non-inhibitor0.9633
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-MSsplash10-01qc-9500000000-2ce98014fbabb465d658
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052k-9600000000-12c56ab2f61eecbedb05
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015i-9800000000-36bc1d2fde1cbd669a41
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-caf7a28f44791a9480b6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-1900000000-6d2ec23eb5c197941d49
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mk-9100000000-dba9b32702db604c71c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h04-9500000000-b4ca55c7c50c71f99e92
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.0152643
predicted
DarkChem Lite v0.1.0
[M-H]-138.71507
predicted
DeepCCS 1.0 (2019)
[M+H]+141.36919
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.94533
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aromatic-amino-acid aminotransferase
Kind
Protein
Organism
Paracoccus denitrificans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Shows activities toward both dicarboxylic and aromatic substrates.
Gene Name
tyrB
Uniprot ID
P95468
Uniprot Name
Aromatic-amino-acid aminotransferase
Molecular Weight
42731.635 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52