Aminomethylcyclohexane
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Identification
- Generic Name
- Aminomethylcyclohexane
- DrugBank Accession Number
- DB02435
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 114.2086
Monoisotopic: 114.128274517 - Chemical Formula
- C7H16N
- 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) UTrypsin-1 Not Available Humans - 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 monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Monoalkylamines
- Alternative Parents
- Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
- Substituents
- Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organic cation / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 3218-02-8
- InChI Key
- 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
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 References
- Not Available
- External Links
- PDB Entries
- 1tng / 5paa
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source boiling point (°C) 160 °C Not Available - Predicted Properties
Property Value Source Water Solubility 0.0152 mg/mL ALOGPS logP -0.73 ALOGPS logP 1.49 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 10.22 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 1 Chemaxon Refractivity 46.96 m3·mol-1 Chemaxon Polarizability 14.74 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 + 0.8111 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 inhibitor Non-inhibitor 0.7676 CYP450 2D6 inhibitor Non-inhibitor 0.5954 CYP450 2C19 inhibitor Non-inhibitor 0.7657 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9000000000-c0834cea2d57a416a2b0 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]- 129.84233 predictedDeepCCS 1.0 (2019) [M+H]+ 132.3142 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.68385 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
2. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16