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Identification
NamePhenylmercury
Accession NumberDB04558  (EXPT02585)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 277.69
Monoisotopic: 279.009750764
Chemical FormulaC6H5Hg
InChI KeyDCNLOVYDMCVNRZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;
IUPAC Name
phenylmercury
SMILES
[Hg]C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsPolyamines; Organomercurial Compounds
Substituentspolyamine; organometallic compound; organomercurial-compound; organic transition metal moeity
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
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 + 0.9932
Blood Brain Barrier + 0.9708
Caco-2 permeable + 0.8901
P-glycoprotein substrate Non-substrate 0.8339
P-glycoprotein inhibitor I Non-inhibitor 0.98
P-glycoprotein inhibitor II Non-inhibitor 0.9915
Renal organic cation transporter Non-inhibitor 0.8594
CYP450 2C9 substrate Non-substrate 0.8313
CYP450 2D6 substrate Non-substrate 0.9065
CYP450 3A4 substrate Non-substrate 0.8215
CYP450 1A2 substrate Non-inhibitor 0.69
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Non-inhibitor 0.9426
CYP450 2C19 substrate Non-inhibitor 0.9127
CYP450 3A4 substrate Non-inhibitor 0.9635
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7655
Ames test Non AMES toxic 0.9773
Carcinogenicity Non-carcinogens 0.5727
Biodegradation Ready biodegradable 0.6464
Rat acute toxicity 1.8945 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9374
hERG inhibition (predictor II) Non-inhibitor 0.9707
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility50.7ALOGPS
logP0.55ALOGPS
logP0.9ChemAxon
logS-0.74ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.47 m3·mol-1ChemAxon
Polarizability10.76 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound567
PubChem Substance46507439
ChEBI49819
ChEMBL
HETPHG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Coagulation factor V

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor V P12259 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:25