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Identification
NameAlpha-methylthiofentanyl
Accession NumberDB01470
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number103963-66-2
WeightAverage: 356.525
Monoisotopic: 356.192234218
Chemical FormulaC21H28N2OS
InChI KeyYPOXDUYRRSUFFG-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3
IUPAC Name
N-phenyl-N-{1-[1-(thiophen-2-yl)propan-2-yl]piperidin-4-yl}propanamide
SMILES
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CS1)C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassAnilides
Direct parentAnilides
Alternative parentsAminopiperidines; Thiophenes; Tertiary Carboxylic Acid Amides; Tertiary Amines; Enolates; Carboxylic Acids; Polyamines
Substituents4-aminopiperidine; piperidine; thiophene; tertiary carboxylic acid amide; tertiary amine; carboxamide group; carboxylic acid derivative; enolate; polyamine; carboxylic acid; amine; organonitrogen compound
Classification descriptionThis compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
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 + 0.9877
Blood Brain Barrier + 0.9898
Caco-2 permeable + 0.624
P-glycoprotein substrate Substrate 0.6665
P-glycoprotein inhibitor I Inhibitor 0.665
P-glycoprotein inhibitor II Non-inhibitor 0.6481
Renal organic cation transporter Inhibitor 0.5291
CYP450 2C9 substrate Non-substrate 0.7737
CYP450 2D6 substrate Non-substrate 0.7648
CYP450 3A4 substrate Substrate 0.632
CYP450 1A2 substrate Non-inhibitor 0.7647
CYP450 2C9 substrate Non-inhibitor 0.756
CYP450 2D6 substrate Non-inhibitor 0.7472
CYP450 2C19 substrate Inhibitor 0.6574
CYP450 3A4 substrate Non-inhibitor 0.7862
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5135
Ames test Non AMES toxic 0.8402
Carcinogenicity Non-carcinogens 0.8713
Biodegradation Not ready biodegradable 0.9289
Rat acute toxicity 2.9487 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9488
hERG inhibition (predictor II) Inhibitor 0.6533
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.86e-02 g/lALOGPS
logP4.48ALOGPS
logP4.14ChemAxon
logS-4.3ALOGPS
pKa (strongest basic)8.98ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area23.55ChemAxon
rotatable bond count6ChemAxon
refractivity104.9ChemAxon
polarizability41.26ChemAxon
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 Compound62309
PubChem Substance46508575
ChemSpider56104
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 07:09 / Updated on September 16, 2013 17:14