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Identification
NameAlpha-methylfentanyl
Accession NumberDB01557
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number79704-88-4
WeightAverage: 350.4971
Monoisotopic: 350.235813592
Chemical FormulaC23H30N2O
InChI KeyNGTVDHYUFBKWID-UHFFFAOYSA-N
InChI
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
IUPAC Name
N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide
SMILES
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CC=C1)C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPiperidines
SubclassFentanyls
Direct parentFentanyls
Alternative parentsAnilides; Amphetamines and Derivatives; Aminopiperidines; Tertiary Carboxylic Acid Amides; Tertiary Amines; Polyamines; Carboxylic Acids; Enolates
Substituentsamphetamine or derivative; acetanilide; 4-aminopiperidine; benzene; tertiary carboxylic acid amide; carboxamide group; tertiary amine; polyamine; carboxylic acid; enolate; carboxylic acid derivative; amine; organonitrogen compound
Classification descriptionThis compound belongs to the fentanyls. These are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton.
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 + 0.9772
Blood Brain Barrier + 0.9922
Caco-2 permeable + 0.6836
P-glycoprotein substrate Substrate 0.691
P-glycoprotein inhibitor I Inhibitor 0.7175
P-glycoprotein inhibitor II Non-inhibitor 0.8395
Renal organic cation transporter Inhibitor 0.55
CYP450 2C9 substrate Non-substrate 0.8204
CYP450 2D6 substrate Non-substrate 0.7506
CYP450 3A4 substrate Substrate 0.6467
CYP450 1A2 substrate Non-inhibitor 0.7825
CYP450 2C9 substrate Non-inhibitor 0.8839
CYP450 2D6 substrate Non-inhibitor 0.5152
CYP450 2C19 substrate Non-inhibitor 0.7555
CYP450 3A4 substrate Non-inhibitor 0.8401
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6786
Ames test Non AMES toxic 0.8713
Carcinogenicity Non-carcinogens 0.8301
Biodegradation Not ready biodegradable 0.8511
Rat acute toxicity 3.1321 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8846
hERG inhibition (predictor II) Inhibitor 0.6439
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.40e-02 g/lALOGPS
logP4.49ALOGPS
logP4.23ChemAxon
logS-4.4ALOGPS
pKa (strongest basic)9ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area23.55ChemAxon
rotatable bond count6ChemAxon
refractivity107.9ChemAxon
polarizability41.91ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound62281
PubChem Substance46507153
ChemSpider56081
WikipediaAlpha-methylfentanyl
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