Debrisoquine (CHEM036138)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:15:44 UTC
Update Date2016-11-09 01:21:26 UTC
Accession NumberCHEM036138
Identification
Common NameDebrisoquine
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DebrisochinumChEBI
DebrisoquinaChEBI
DebrisoquinumChEBI
IsocaramidineChEBI
3,4-dihydro-2(1H)-IsoquinolinecarboximidamideHMDB
Debrisoquin sulfateHMDB
Debrisoquin sulphateHMDB
TendorMeSH, HMDB
DebrisoquinMeSH, HMDB
DebrisoquineChEBI
Chemical FormulaC10H13N3
Average Molecular Mass175.230 g/mol
Monoisotopic Mass175.111 g/mol
CAS Registry Number1131-64-2
IUPAC Name1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
Traditional Namedebrisoquin
SMILESNC(=N)N1CCC2=CC=CC=C2C1
InChI IdentifierInChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
InChI KeyJWPGJSVJDAJRLW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Benzenoid
  • Guanidine
  • Azacycle
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • 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 Solubility0.84 g/LALOGPS
logP0.58ALOGPS
logP1.07ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)12.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.11 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.85 m³·mol⁻¹ChemAxon
Polarizability19.48 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-2900000000-5f2dcf1ab6da5e83a08aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-f06d895d1fcd72887575Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-303f4d1056319a7af379Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9600000000-23a3b1c9891fa4ed0d48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-0900000000-de5f6c454f33dfa49631Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-345411615860de4e9f9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-97c195947a62b5ad1914Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-197f016c597f3f68820eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-404d46b163e905d93c5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-5900000000-e17ff20314593cc52ea6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-00288a7f5daf602f9bc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-6b0a6356c1254214f4dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-5900000000-74557ed99dab28c73eb8Spectrum
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 IDDB04840
HMDB IDHMDB0006543
FooDB IDFDB023967
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID2299980
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDebrisoquine
Chemspider ID2860
ChEBI ID34665
PubChem Compound ID2966
Kegg Compound IDC13650
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Llerena A, Cobaleda J, Martinez C, Benitez J: Interethnic differences in drug metabolism: influence of genetic and environmental factors on debrisoquine hydroxylation phenotype. Eur J Drug Metab Pharmacokinet. 1996 Apr-Jun;21(2):129-38.
2. Alvan G, Dahl ML: [Knowledge about metabolic capacity is important in drug therapy]. Lakartidningen. 1992 Feb 5;89(6):382, 387-90.
3. Jarema M: [Debrisoquine hydroxylation test as an example of new possibilities of research in psychopharmacology]. Psychiatr Pol. 1995 Jan-Feb;29(1):57-66.