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Record Information
Version3.6
Creation Date2013-06-15 18:25:17 UTC
Update Date2016-02-11 08:09:53 UTC
HMDB IDHMDB60642
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-depropylpropafenone
DescriptionN-depropylpropafenone is a metabolite of propafenone. Propafenone is a class of anti-arrhythmic medication, which treats illnesses associated with rapid heart beats such as atrial and ventricular arrhythmias. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H21NO3
Average Molecular Weight299.3642
Monoisotopic Molecular Weight299.152143543
IUPAC Name1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
Traditional Name1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
CAS Registry NumberNot Available
SMILES
NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2
InChI KeyInChIKey=HIGKMVIPYOFHBP-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.076 mg/mLALOGPS
logP1.81ALOGPS
logP2.22ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.09ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity86.16 m3·mol-1ChemAxon
Polarizability33.4 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00932
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60642
Metagene LinkHMDB60642
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available