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Identification
Name4-Bromo-2,5-dimethoxyphenethylamine
Accession NumberDB01537
TypeSmall Molecule
GroupsExperimental, Illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number66142-81-2
WeightAverage: 260.128
Monoisotopic: 259.020791344
Chemical FormulaC10H14BrNO2
InChI KeyYMHOBZXQZVXHBM-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • P-dimethoxybenzene
  • Dimethoxybenzene
  • Phenethylamine
  • Phenol ether
  • Anisole
  • Aralkylamine
  • Halobenzene
  • Bromobenzene
  • Alkyl aryl ether
  • Aryl halide
  • Aryl bromide
  • Ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.9947
Blood Brain Barrier+0.8982
Caco-2 permeable+0.7033
P-glycoprotein substrateNon-substrate0.6176
P-glycoprotein inhibitor INon-inhibitor0.7931
P-glycoprotein inhibitor IINon-inhibitor0.8669
Renal organic cation transporterNon-inhibitor0.5643
CYP450 2C9 substrateNon-substrate0.8869
CYP450 2D6 substrateSubstrate0.6374
CYP450 3A4 substrateSubstrate0.5337
CYP450 1A2 substrateInhibitor0.9076
CYP450 2C9 substrateNon-inhibitor0.8789
CYP450 2D6 substrateInhibitor0.5364
CYP450 2C19 substrateNon-inhibitor0.5363
CYP450 3A4 substrateNon-inhibitor0.7322
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5051
Ames testAMES toxic0.5201
CarcinogenicityNon-carcinogens0.7964
BiodegradationNot ready biodegradable0.8039
Rat acute toxicity2.5052 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6033
hERG inhibition (predictor II)Inhibitor0.65
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.199 mg/mLALOGPS
logP1.99ALOGPS
logP1.84ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.48 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.84 m3·mol-1ChemAxon
Polarizability23.54 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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