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Identification
Name2,5-Dimethoxy-4-ethylamphetamine
Accession NumberDB01467
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number22004-32-6
WeightAverage: 223.3113
Monoisotopic: 223.157228921
Chemical FormulaC13H21NO2
InChI KeyHXJKWPGVENNMCC-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3
IUPAC Name
1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine
SMILES
CCC1=CC(OC)=C(CC(C)N)C=C1OC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentAmphetamines and Derivatives
Alternative parentsAnisoles; Alkyl Aryl Ethers; Polyamines; Monoalkylamines
Substituentsphenol ether; anisole; alkyl aryl ether; polyamine; ether; amine; primary amine; primary aliphatic 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 + 1.0
Blood Brain Barrier + 0.9187
Caco-2 permeable + 0.7659
P-glycoprotein substrate Non-substrate 0.6693
P-glycoprotein inhibitor I Non-inhibitor 0.7698
P-glycoprotein inhibitor II Non-inhibitor 0.9743
Renal organic cation transporter Non-inhibitor 0.8405
CYP450 2C9 substrate Non-substrate 0.857
CYP450 2D6 substrate Substrate 0.7859
CYP450 3A4 substrate Non-substrate 0.5212
CYP450 1A2 substrate Inhibitor 0.7137
CYP450 2C9 substrate Non-inhibitor 0.9394
CYP450 2D6 substrate Inhibitor 0.7927
CYP450 2C19 substrate Non-inhibitor 0.8757
CYP450 3A4 substrate Non-inhibitor 0.9168
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6931
Ames test Non AMES toxic 0.6594
Carcinogenicity Non-carcinogens 0.7386
Biodegradation Not ready biodegradable 0.8571
Rat acute toxicity 3.0939 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9017
hERG inhibition (predictor II) Non-inhibitor 0.6282
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
logP2.81HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility0.413ALOGPS
logP2.71ALOGPS
logP2.45ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.93ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.48 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.27 m3·mol-1ChemAxon
Polarizability26.07 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound27402
PubChem Substance46504746
ChemSpider25499
BindingDB50005245
Wikipedia2,5-Dimethoxy-4-ethylamphetamine
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