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Record Information
Version3.6
Creation Date2013-07-04 19:01:12 UTC
Update Date2016-02-11 08:13:23 UTC
HMDB IDHMDB60815
Secondary Accession NumbersNone
Metabolite Identification
Common NameDesmethyl frovatriptan
DescriptionDesmethyl frovatriptan is a metabolite of frovatriptan. Frovatriptan (trade name Frova) is a triptan drug developed by Vernalis for the treatment of migraine headaches and for short term prevention of menstrual migraine. The product is licensed to Endo Pharmaceuticals in North America and Menarini in Europe. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H19N3O
Average Molecular Weight245.3202
Monoisotopic Molecular Weight245.152812245
IUPAC Name(3R)-3-amino-2,3,4,9-tetrahydro-1H-carbazole-6-carboximidic acid; methane
Traditional Name(6R)-6-amino-6,7,8,9-tetrahydro-5H-carbazole-3-carboximidic acid; methane
CAS Registry NumberNot Available
SMILES
C.N[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(O)=N
InChI Identifier
InChI=1/C13H15N3O.CH4/c14-8-2-4-12-10(6-8)9-5-7(13(15)17)1-3-11(9)16-12;/h1,3,5,8,16H,2,4,6,14H2,(H2,15,17);1H4/t8-;/s2
InChI KeyInChIKey=FPYHQGKIVXULKF-VGVXOIKUNA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Aralkylamine
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Carboximidic acid derivative
  • Carboximidic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Hydrocarbon
  • Aromatic heteropolycyclic compound
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
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 Solubility0.13 mg/mLALOGPS
logP1.02ALOGPS
logP-0.048ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area85.89 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity78 m3·mol-1ChemAxon
Polarizability25.66 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
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 IDDBMET00830
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 LinkHMDB60815
Metagene LinkHMDB60815
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