Bazedoxifene acetate (CHEM019892)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:36:31 UTC
Update Date2016-11-09 01:16:05 UTC
Accession NumberCHEM019892
Identification
Common NameBazedoxifene acetate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ViviantKegg
1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol; acetateGenerator
TSE 424MeSH
Bazedoxifene acetateMeSH
BazedoxifeneMeSH
TSE-424MeSH
Bazedoxifene acetic acidGenerator
Chemical FormulaC32H38N2O5
Average Molecular Mass530.665 g/mol
Monoisotopic Mass530.278 g/mol
CAS Registry Number198481-33-3
IUPAC Name1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol; acetic acid
Traditional Nameacetic acid; bazedoxifene
SMILESCC(O)=O.CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C30H34N2O3.C2H4O2/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)
InChI KeyOMZAMQFQZMUNTP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent2-phenylindoles
Alternative Parents
Substituents
  • 2-phenylindole
  • 2-phenylpyrrole
  • 3-methylindole
  • N-alkylindole
  • Hydroxyindole
  • 3-alkylindole
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Azepane
  • Phenol
  • Substituted pyrrole
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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 Solubility0.00056 g/LALOGPS
logP6.03ALOGPS
logP6.01ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)9.63ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.86 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity141.9 m³·mol⁻¹ChemAxon
Polarizability54.06 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-3a88fc653d833afa9decSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000090000-3a88fc653d833afa9decSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000090000-3a88fc653d833afa9decSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000090000-10d73eba953125197568Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000090000-10d73eba953125197568Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000090000-10d73eba953125197568Spectrum
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 IDDBSALT001296
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 IDNot Available
PubChem Compound ID154256
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available