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Record Information
Version3.6
Creation Date2013-07-22 19:50:19 UTC
Update Date2016-02-11 08:19:05 UTC
HMDB IDHMDB61138
Secondary Accession NumbersNone
Metabolite Identification
Common Namedinor-Levomethadyl acetate
Descriptiondinor-Levomethadyl acetate is a metabolite of levomethadyl acetate. Levacetylmethadol, levomethadyl acetate, Orlaam (trade name) or levo-α-acetylmethadol (LAAM) is a synthetic opioid similar in structure to methadone. It has a long duration of action due to its active metabolites. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H27NO2
Average Molecular Weight325.4446
Monoisotopic Molecular Weight325.204179113
IUPAC Name6-amino-4,4-diphenylheptan-3-yl acetate
Traditional Name6-amino-4,4-diphenylheptan-3-yl acetate
CAS Registry NumberNot Available
SMILES
CCC(OC(C)=O)C(CC(C)N)(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3
InChI KeyInChIKey=FYQILXMAOLDNOY-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 Solubility0.0015 mg/mLALOGPS
logP4.7ALOGPS
logP4.07ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity107.79 m3·mol-1ChemAxon
Polarizability37.15 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 IDDBMET00843
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 LinkHMDB61138
Metagene LinkHMDB61138
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