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Identification
NameAminomethylcyclohexane
Accession NumberDB02435  (EXPT00505)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number3218-02-8
WeightAverage: 114.2086
Monoisotopic: 114.128274517
Chemical FormulaC7H16N
InChI KeyInChIKey=AVKNGPAMCBSNSO-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.8111
Blood Brain Barrier + 0.968
Caco-2 permeable + 0.6449
P-glycoprotein substrate Non-substrate 0.7858
P-glycoprotein inhibitor I Non-inhibitor 0.9751
P-glycoprotein inhibitor II Non-inhibitor 0.7442
Renal organic cation transporter Non-inhibitor 0.5603
CYP450 2C9 substrate Non-substrate 0.86
CYP450 2D6 substrate Substrate 0.5207
CYP450 3A4 substrate Non-substrate 0.8022
CYP450 1A2 substrate Non-inhibitor 0.5151
CYP450 2C9 substrate Non-inhibitor 0.7676
CYP450 2D6 substrate Non-inhibitor 0.5954
CYP450 2C19 substrate Non-inhibitor 0.7657
CYP450 3A4 substrate Non-inhibitor 0.9179
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7074
Ames test Non AMES toxic 0.9125
Carcinogenicity Non-carcinogens 0.8406
Biodegradation Ready biodegradable 0.8517
Rat acute toxicity 2.1938 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.5643
hERG inhibition (predictor II) Non-inhibitor 0.8354
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 solubility1.52e-02 g/lALOGPS
logP-0.73ALOGPS
logP1.49ChemAxon
logS-4ALOGPS
pKa (strongest basic)10.22ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count1ChemAxon
polar surface area27.64ChemAxon
rotatable bond count1ChemAxon
refractivity46.96ChemAxon
polarizability14.74ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
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
ResourceLink
PubChem Compound448748
PubChem Substance46504677
ChemSpider395454
HETAMC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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