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Identification
Name4-Bromo-2,5-dimethoxyphenethylamine
Accession NumberDB01537
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number66142-81-2
WeightAverage: 260.128
Monoisotopic: 259.020791344
Chemical FormulaC10H14BrNO2
InChI KeyInChIKey=YMHOBZXQZVXHBM-UHFFFAOYSA-N
InChI
InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
IUPAC Name
2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine
SMILES
COC1=CC(Br)=C(OC)C=C1CCN
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentPhenethylamines
Alternative parentsAnisoles; Alkyl Aryl Ethers; Bromobenzenes; Aryl Bromides; Polyamines; Organobromides; Monoalkylamines
Substituentsphenol ether; anisole; bromobenzene; alkyl aryl ether; aryl halide; aryl bromide; polyamine; ether; organobromide; organohalogen; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-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 + 0.9947
Blood Brain Barrier + 0.8982
Caco-2 permeable + 0.7033
P-glycoprotein substrate Non-substrate 0.6176
P-glycoprotein inhibitor I Non-inhibitor 0.7931
P-glycoprotein inhibitor II Non-inhibitor 0.8669
Renal organic cation transporter Non-inhibitor 0.5643
CYP450 2C9 substrate Non-substrate 0.8869
CYP450 2D6 substrate Substrate 0.6374
CYP450 3A4 substrate Substrate 0.5337
CYP450 1A2 substrate Inhibitor 0.9076
CYP450 2C9 substrate Non-inhibitor 0.8789
CYP450 2D6 substrate Inhibitor 0.5364
CYP450 2C19 substrate Non-inhibitor 0.5363
CYP450 3A4 substrate Non-inhibitor 0.7322
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5051
Ames test AMES toxic 0.5201
Carcinogenicity Non-carcinogens 0.7964
Biodegradation Not ready biodegradable 0.8039
Rat acute toxicity 2.5052 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6033
hERG inhibition (predictor II) Inhibitor 0.65
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.99e-01 g/lALOGPS
logP1.99ALOGPS
logP1.84ChemAxon
logS-3.1ALOGPS
pKa (strongest basic)9.68ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area44.48ChemAxon
rotatable bond count4ChemAxon
refractivity59.84ChemAxon
polarizability23.54ChemAxon
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 Compound98527
PubChem Substance46504806
ChemSpider88978
BindingDB50005267
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on July 31, 2007 07:10 / Updated on September 16, 2013 17:15