Cyclohexylammonium Ion
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Identification
- Generic Name
- Cyclohexylammonium Ion
- DrugBank Accession Number
- DB02995
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 100.1821
Monoisotopic: 100.112624453 - Chemical Formula
- C6H14N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-N-acetylglucosamine 1-carboxyvinyltransferase Not Available Enterobacter 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1dlg / 1ejd / 1naw / 2h52 / 2hhj / 4xc1 / 5pa8 / 6iau / 6o65 / 6t26 … show 4 more
Clinical Trials
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
Property Value Source Water Solubility 0.074 mg/mL ALOGPS logP -1.2 ALOGPS logP 1.17 Chemaxon logS -3.3 ALOGPS pKa (Strongest Basic) 10.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 27.64 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 42.23 m3·mol-1 Chemaxon Polarizability 12.75 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7909 Blood Brain Barrier + 0.9653 Caco-2 permeable + 0.682 P-glycoprotein substrate Non-substrate 0.8 P-glycoprotein inhibitor I Non-inhibitor 0.9779 P-glycoprotein inhibitor II Non-inhibitor 0.9586 Renal organic cation transporter Non-inhibitor 0.7303 CYP450 2C9 substrate Non-substrate 0.8167 CYP450 2D6 substrate Non-substrate 0.6098 CYP450 3A4 substrate Non-substrate 0.7473 CYP450 1A2 substrate Non-inhibitor 0.591 CYP450 2C9 inhibitor Non-inhibitor 0.9676 CYP450 2D6 inhibitor Non-inhibitor 0.8795 CYP450 2C19 inhibitor Non-inhibitor 0.8617 CYP450 3A4 inhibitor Non-inhibitor 0.9912 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8533 Ames test Non AMES toxic 0.9438 Carcinogenicity Non-carcinogens 0.8747 Biodegradation Ready biodegradable 0.9242 Rat acute toxicity 2.6504 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8216 hERG inhibition (predictor II) Non-inhibitor 0.9266
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6r-9000000000-85b59bcedf3c358ef7fd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 114.8796688 predictedDarkChem Lite v0.1.0 [M-H]- 126.32991 predictedDeepCCS 1.0 (2019) [M+H]+ 116.0498688 predictedDarkChem Lite v0.1.0 [M+H]+ 128.77263 predictedDeepCCS 1.0 (2019) [M+Na]+ 115.2414688 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.01643 predictedDeepCCS 1.0 (2019)
Targets
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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52