Fluvastatin sodium (CHEM018043)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:53:03 UTC
Update Date2016-11-09 01:15:43 UTC
Accession NumberCHEM018043
Identification
Common NameFluvastatin sodium
ClassSmall Molecule
DescriptionAn organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-(3S,5R)-Fluvastatin sodiumChEBI
(-)-Fluvastatin sodiumChEBI
(3S,5R)-(-)-Fluvastatin sodiumChEBI
FluindostatinMeSH
Fluvastatin sodiumMeSH
7-(3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoateMeSH
LescolMeSH
FluvastatinMeSH
Fluvastatin sodium saltMeSH
Chemical FormulaC24H25FNNaO4
Average Molecular Mass433.455 g/mol
Monoisotopic Mass433.167 g/mol
CAS Registry Number93957-55-2
IUPAC Namesodium (3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate
Traditional Namesodium (3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILES[Na+].[H]\C(=C(\[H])[C@]([H])(O)C[C@]([H])(O)CC([O-])=O)C1=C(C2=CC=CC=C2N1C(C)C)C1=CC=C(F)C=C1
InChI IdentifierInChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19-;/m0./s1
InChI KeyZGGHKIMDNBDHJB-RPQBTBOMSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentPhenylpyrroles
Alternative Parents
Substituents
  • 3-phenylpyrrole
  • N-alkylindole
  • Indole
  • Indole or derivatives
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Fluorobenzene
  • Halobenzene
  • Hydroxy fatty acid
  • Beta-hydroxy acid
  • Aryl fluoride
  • Fatty acyl
  • Fatty acid
  • Aryl halide
  • Hydroxy acid
  • Unsaturated fatty acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid
  • Organic alkali metal salt
  • Azacycle
  • Organic metal halide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Alcohol
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0039 g/LALOGPS
logP4.17ALOGPS
logP3.83ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.52 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity125.69 m³·mol⁻¹ChemAxon
Polarizability43.45 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mp-0009100000-10e970ef3cc7edb66ceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f97-1029000000-d5f999beea29ab131292Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fe0-5197000000-1b06744a92f19ad7bf12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1009000000-41f7e6daa28b4268a2c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-4109000000-74958fc8371ca7294213Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9025000000-201f8d5f998eecd0a592Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID77603
PubChem Compound ID5281101
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available