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Identification
NameAcetyl-alpha-methylfentanyl
Accession NumberDB01532
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number101860-00-8
WeightAverage: 336.4705
Monoisotopic: 336.220163528
Chemical FormulaC22H28N2O
InChI KeyOKTLVZBUKMRPLL-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3
IUPAC Name
N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide
SMILES
CC(CC1=CC=CC=C1)N1CCC(CC1)N(C(C)=O)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Acetanilide
  • Amphetamine or derivatives
  • Anilide
  • Phenylpropane
  • Aralkylamine
  • 4-aminopiperidine
  • Piperidine
  • Acetamide
  • Tertiary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.955
Blood Brain Barrier+0.9908
Caco-2 permeable+0.6875
P-glycoprotein substrateSubstrate0.6579
P-glycoprotein inhibitor IInhibitor0.6235
P-glycoprotein inhibitor IINon-inhibitor0.6464
Renal organic cation transporterInhibitor0.6297
CYP450 2C9 substrateNon-substrate0.7868
CYP450 2D6 substrateNon-substrate0.5211
CYP450 3A4 substrateSubstrate0.6368
CYP450 1A2 substrateNon-inhibitor0.8659
CYP450 2C9 substrateNon-inhibitor0.9177
CYP450 2D6 substrateInhibitor0.5098
CYP450 2C19 substrateNon-inhibitor0.7252
CYP450 3A4 substrateNon-inhibitor0.861
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7654
Ames testNon AMES toxic0.8844
CarcinogenicityNon-carcinogens0.8876
BiodegradationNot ready biodegradable0.8682
Rat acute toxicity2.7430 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8834
hERG inhibition (predictor II)Inhibitor0.6335
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 mg/mLALOGPS
logP4.09ALOGPS
logP3.53ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity103.27 m3·mol-1ChemAxon
Polarizability39.94 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:10 / Updated on September 16, 2013 17:15