6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID

Identification

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Name
6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID
Accession Number
DB08258
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: 256.3413
Monoisotopic: 256.178692644
Chemical Formula
C13H24N2O3
InChI Key
KFTVEPYSUSWBRD-UHFFFAOYSA-N
InChI
InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)
IUPAC Name
6-[(cyclohexylcarbamoyl)amino]hexanoic acid
SMILES
OC(=O)CCCCCNC(=O)NC1CCCCC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBifunctional epoxide hydrolase 2Not 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
6420120
PubChem Substance
99444729
ChemSpider
4925685
BindingDB
50192966
ChEMBL
CHEMBL434374
HET
NC6
PDB Entries
1zd4

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 Solubility0.574 mg/mLALOGPS
logP1.91ALOGPS
logP1.78ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)-0.62ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.43 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.69 m3·mol-1ChemAxon
Polarizability29.51 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7519
Blood Brain Barrier+0.9252
Caco-2 permeable-0.6743
P-glycoprotein substrateNon-substrate0.6386
P-glycoprotein inhibitor INon-inhibitor0.9611
P-glycoprotein inhibitor IINon-inhibitor0.9449
Renal organic cation transporterNon-inhibitor0.8537
CYP450 2C9 substrateNon-substrate0.7153
CYP450 2D6 substrateNon-substrate0.7984
CYP450 3A4 substrateNon-substrate0.778
CYP450 1A2 substrateNon-inhibitor0.9372
CYP450 2C9 inhibitorNon-inhibitor0.8961
CYP450 2D6 inhibitorNon-inhibitor0.9706
CYP450 2C19 inhibitorNon-inhibitor0.9241
CYP450 3A4 inhibitorNon-inhibitor0.8333
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9548
Ames testNon AMES toxic0.7456
CarcinogenicityNon-carcinogens0.9283
BiodegradationReady biodegradable0.8787
Rat acute toxicity1.5478 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8759
hERG inhibition (predictor II)Non-inhibitor0.933
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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Amino fatty acids / Ureas / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Medium-chain fatty acid / Amino fatty acid / Carbonic acid derivative / Urea / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Toxic substance binding
Specific Function
Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potenti...
Gene Name
EPHX2
Uniprot ID
P34913
Uniprot Name
Bifunctional epoxide hydrolase 2
Molecular Weight
62615.22 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 15:30 / Updated on June 04, 2019 06:55