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Identification
NameAcetyl-alpha-methylfentanyl
Accession NumberDB01532
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentAmphetamines and Derivatives
Alternative parentsAnilides; Aminopiperidines; Tertiary Carboxylic Acid Amides; Tertiary Amines; Carboxylic Acids; Polyamines; Enolates
Substituents4-aminopiperidine; piperidine; tertiary carboxylic acid amide; tertiary amine; carboxamide group; carboxylic acid derivative; enolate; polyamine; carboxylic acid; amine; organonitrogen compound
Classification descriptionThis compound belongs to the amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
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
Property Value Probability
Human Intestinal Absorption + 0.955
Blood Brain Barrier + 0.9908
Caco-2 permeable + 0.6875
P-glycoprotein substrate Substrate 0.6579
P-glycoprotein inhibitor I Inhibitor 0.6235
P-glycoprotein inhibitor II Non-inhibitor 0.6464
Renal organic cation transporter Inhibitor 0.6297
CYP450 2C9 substrate Non-substrate 0.7868
CYP450 2D6 substrate Non-substrate 0.5211
CYP450 3A4 substrate Substrate 0.6368
CYP450 1A2 substrate Non-inhibitor 0.8659
CYP450 2C9 substrate Non-inhibitor 0.9177
CYP450 2D6 substrate Inhibitor 0.5098
CYP450 2C19 substrate Non-inhibitor 0.7252
CYP450 3A4 substrate Non-inhibitor 0.861
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7654
Ames test Non AMES toxic 0.8844
Carcinogenicity Non-carcinogens 0.8876
Biodegradation Not ready biodegradable 0.8682
Rat acute toxicity 2.7430 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8834
hERG inhibition (predictor II) Inhibitor 0.6335
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.20e-02 g/lALOGPS
logP4.09ALOGPS
logP3.53ChemAxon
logS-4.2ALOGPS
pKa (strongest basic)9.01ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area23.55ChemAxon
rotatable bond count5ChemAxon
refractivity103.27ChemAxon
polarizability39.94ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound62307
PubChem Substance46507041
ChemSpider56102
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