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Identification
NameAminomethylcyclohexane
Accession NumberDB02435  (EXPT00505)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number3218-02-8
WeightAverage: 114.2086
Monoisotopic: 114.128274517
Chemical FormulaC7H16N
InChI KeyAVKNGPAMCBSNSO-UHFFFAOYSA-O
InChI
InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1
IUPAC Name
cyclohexylmethanaminium
SMILES
[NH3+]CC1CCCCC1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quaternary ammonium salts. These are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassQuaternary ammonium salts
Sub ClassNot Available
Direct ParentQuaternary ammonium salts
Alternative Parents
Substituents
  • Quaternary ammonium salt
  • Hydrocarbon derivative
  • Amine
  • Organic cation
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8111
Blood Brain Barrier+0.968
Caco-2 permeable+0.6449
P-glycoprotein substrateNon-substrate0.7858
P-glycoprotein inhibitor INon-inhibitor0.9751
P-glycoprotein inhibitor IINon-inhibitor0.7442
Renal organic cation transporterNon-inhibitor0.5603
CYP450 2C9 substrateNon-substrate0.86
CYP450 2D6 substrateSubstrate0.5207
CYP450 3A4 substrateNon-substrate0.8022
CYP450 1A2 substrateNon-inhibitor0.5151
CYP450 2C9 substrateNon-inhibitor0.7676
CYP450 2D6 substrateNon-inhibitor0.5954
CYP450 2C19 substrateNon-inhibitor0.7657
CYP450 3A4 substrateNon-inhibitor0.9179
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7074
Ames testNon AMES toxic0.9125
CarcinogenicityNon-carcinogens0.8406
BiodegradationReady biodegradable0.8517
Rat acute toxicity2.1938 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5643
hERG inhibition (predictor II)Non-inhibitor0.8354
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
boiling point160 °CNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0152 mg/mLALOGPS
logP-0.73ALOGPS
logP1.49ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area27.64 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.96 m3·mol-1ChemAxon
Polarizability14.74 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis Reference

Bengt O. Melander, Gunnar Hanshoff, Bengt R. G. Granstrand, Berit M. Olsson, “Preparation of antifibrinolytically active isomer of 4-aminomethylcyclohexane carboxylic acid.” U.S. Patent USRE0301493, issued July, 1964.

USRE0301493
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 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

Components

Name UniProt ID Details
UDP-N-acetylglucosamine 1-carboxyvinyltransferase P33038 Details

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. Pubmed
  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. Pubmed

2. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 Details

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. Pubmed
  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. Pubmed
  3. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18