Cobalt hexammine ion

Identification

Name
Cobalt hexammine ion
Accession Number
DB03350
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 161.118
Monoisotopic: 161.090843
Chemical Formula
CoH18N6
Synonyms
  • Cobalt Hexammine(III)
  • hexaamminecobalt(3+)

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UOuter membrane protein TolCNot AvailableEscherichia coli (strain K12)
UChorismate synthaseNot AvailableStreptococcus pneumoniae (strain ATCC BAA-255 / R6)
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes.
Kingdom
Inorganic compounds
Super Class
Mixed metal/non-metal compounds
Class
Miscellaneous mixed metal/non-metals
Sub Class
Not Available
Direct Parent
Miscellaneous mixed metal/non-metals
Alternative Parents
Inorganic cobalt salts
Substituents
Inorganic cobalt salt / Inorganic salt / Miscellaneous mixed metal/non-metal
Molecular Framework
Not Available
External Descriptors
cobalt coordination entity, trivalent inorganic cation (CHEBI:30027)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DYLMFCCYOUSRTK-UHFFFAOYSA-N
InChI
InChI=1S/Co.6H3N/h;6*1H3/q+3;;;;;;
IUPAC Name
hexaazaniumylcobalttriuide
SMILES
[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

References

General References
Not Available
PubChem Compound
453369
PubChem Substance
46506427
ChemSpider
399316
ChEBI
30027
PDBe Ligand
NCO

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
logP-2.4ChemAxon
pKa (Strongest Basic)9.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.84 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity93.09 m3·mol-1ChemAxon
Polarizability13.87 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5241
Blood Brain Barrier+0.9412
Caco-2 permeable-0.6162
P-glycoprotein substrateNon-substrate0.8491
P-glycoprotein inhibitor INon-inhibitor0.9875
P-glycoprotein inhibitor IINon-inhibitor0.9882
Renal organic cation transporterNon-inhibitor0.9325
CYP450 2C9 substrateNon-substrate0.8297
CYP450 2D6 substrateNon-substrate0.8013
CYP450 3A4 substrateNon-substrate0.8074
CYP450 1A2 substrateNon-inhibitor0.9003
CYP450 2C9 inhibitorNon-inhibitor0.8337
CYP450 2D6 inhibitorNon-inhibitor0.9413
CYP450 2C19 inhibitorNon-inhibitor0.8993
CYP450 3A4 inhibitorNon-inhibitor0.92
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9581
Ames testNon AMES toxic0.6793
CarcinogenicityNon-carcinogens0.5899
BiodegradationNot ready biodegradable0.7743
Rat acute toxicity2.4113 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9631
hERG inhibition (predictor II)Non-inhibitor0.9591
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Porin activity
Specific Function
Outer membrane channel, which is required for the function of several efflux systems such as AcrAB-TolC, AcrEF-TolC, EmrAB-TolC and MacAB-TolC. These systems are involved in export of antibiotics a...
Gene Name
tolC
Uniprot ID
P02930
Uniprot Name
Outer membrane protein TolC
Molecular Weight
53740.24 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. [PubMed:17139284]
  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:17016423]
Kind
Protein
Organism
Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
Pharmacological action
Unknown
General Function
Chorismate synthase activity
Specific Function
Catalyzes the anti-1,4-elimination of the C-3 phosphate and the C-6 proR hydrogen from 5-enolpyruvylshikimate-3-phosphate (EPSP) to yield chorismate, which is the branch point compound that serves ...
Gene Name
aroC
Uniprot ID
P0A2Y7
Uniprot Name
Chorismate synthase
Molecular Weight
42871.475 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. [PubMed:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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