NAV

Cyclohexylammonium Ion

Identification

Generic Name
Cyclohexylammonium Ion
DrugBank Accession Number
DB02995
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 100.1821
Monoisotopic: 100.112624453
Chemical Formula
C6H14N
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUDP-N-acetylglucosamine 1-carboxyvinyltransferaseNot AvailableEnterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
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 cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Cyclohexylamines
Direct Parent
Cyclohexylamines
Alternative Parents
Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives / Organic cations
Substituents
Aliphatic homomonocyclic compound / Amine / Cyclohexylamine / Hydrocarbon derivative / Organic cation / Organopnictogen compound / Primary aliphatic amine / Primary amine
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
ammonium ion (CHEBI:42939)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PAFZNILMFXTMIY-UHFFFAOYSA-O
InChI
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1
IUPAC Name
cyclohexanaminium
SMILES
[NH3+]C1CCCCC1

References

General References
Not Available
Human Metabolome Database
HMDB0062716
PubChem Compound
1549093
PubChem Substance
46505848
ChemSpider
1266061
ChEBI
42939
PDBe Ligand
HAI
PDB Entries
1dlg / 1ejd / 1naw / 2h52 / 2hhj / 4xc1 / 5pa8 / 6iau / 6o65 / 6t26 …
show 4 more

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 Solubility0.074 mg/mLALOGPS
logP-1.2ALOGPS
logP1.17Chemaxon
logS-3.3ALOGPS
pKa (Strongest Basic)10.45Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area27.64 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity42.23 m3·mol-1Chemaxon
Polarizability12.75 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7909
Blood Brain Barrier+0.9653
Caco-2 permeable+0.682
P-glycoprotein substrateNon-substrate0.8
P-glycoprotein inhibitor INon-inhibitor0.9779
P-glycoprotein inhibitor IINon-inhibitor0.9586
Renal organic cation transporterNon-inhibitor0.7303
CYP450 2C9 substrateNon-substrate0.8167
CYP450 2D6 substrateNon-substrate0.6098
CYP450 3A4 substrateNon-substrate0.7473
CYP450 1A2 substrateNon-inhibitor0.591
CYP450 2C9 inhibitorNon-inhibitor0.9676
CYP450 2D6 inhibitorNon-inhibitor0.8795
CYP450 2C19 inhibitorNon-inhibitor0.8617
CYP450 3A4 inhibitorNon-inhibitor0.9912
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8533
Ames testNon AMES toxic0.9438
CarcinogenicityNon-carcinogens0.8747
BiodegradationReady biodegradable0.9242
Rat acute toxicity2.6504 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8216
hERG inhibition (predictor II)Non-inhibitor0.9266
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-MSsplash10-0a6r-9000000000-85b59bcedf3c358ef7fd
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]-114.8796688
predicted
DarkChem Lite v0.1.0
[M-H]-126.32991
predicted
DeepCCS 1.0 (2019)
[M+H]+116.0498688
predicted
DarkChem Lite v0.1.0
[M+H]+128.77263
predicted
DeepCCS 1.0 (2019)
[M+Na]+115.2414688
predicted
DarkChem Lite v0.1.0
[M+Na]+137.01643
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. UDP-N-acetylglucosamine 1-carboxyvinyltransferase
Kind
Protein
Organism
Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
Pharmacological action
Unknown
General Function
Udp-n-acetylglucosamine 1-carboxyvinyltransferase activity
Specific Function
Cell wall formation. Adds enolpyruvyl to UDP-N-acetylglucosamine. Target for the antibiotic fosfomycin.
Gene Name
murA
Uniprot ID
P33038
Uniprot Name
UDP-N-acetylglucosamine 1-carboxyvinyltransferase
Molecular Weight
44776.16 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