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Identification
Name4-Bromo-2,5-dimethoxyamphetamine
Accession NumberDB01484
Typesmall molecule
Groupsexperimental, illicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number32156-26-6
WeightAverage: 274.154
Monoisotopic: 273.036441408
Chemical FormulaC11H16BrNO2
InChI KeyInChIKey=FXMWUTGUCAKGQL-UHFFFAOYSA-N
InChI
InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
IUPAC Name
1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine
SMILES
COC1=CC(Br)=C(OC)C=C1CC(C)N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentAmphetamines and Derivatives
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 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 + 0.9962
Blood Brain Barrier + 0.9475
Caco-2 permeable + 0.7137
P-glycoprotein substrate Non-substrate 0.711
P-glycoprotein inhibitor I Non-inhibitor 0.804
P-glycoprotein inhibitor II Non-inhibitor 0.9441
Renal organic cation transporter Non-inhibitor 0.8015
CYP450 2C9 substrate Non-substrate 0.8693
CYP450 2D6 substrate Substrate 0.6261
CYP450 3A4 substrate Substrate 0.5248
CYP450 1A2 substrate Inhibitor 0.8743
CYP450 2C9 substrate Non-inhibitor 0.8389
CYP450 2D6 substrate Inhibitor 0.8451
CYP450 2C19 substrate Non-inhibitor 0.7714
CYP450 3A4 substrate Non-inhibitor 0.7737
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5
Ames test Non AMES toxic 0.5865
Carcinogenicity Non-carcinogens 0.7668
Biodegradation Not ready biodegradable 0.9808
Rat acute toxicity 3.0047 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8956
hERG inhibition (predictor II) Non-inhibitor 0.617
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
logP2.58HANSCH,C & LEO,AJ (1985)
Predicted Properties
PropertyValueSource
water solubility9.48e-02 g/lALOGPS
logP2.53ALOGPS
logP2.26ChemAxon
logS-3.5ALOGPS
pKa (strongest basic)9.9ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area44.48ChemAxon
rotatable bond count4ChemAxon
refractivity64.25ChemAxon
polarizability25.28ChemAxon
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 Compound62065
PubChem Substance46507989
ChemSpider55902
BindingDB50005257
IUPHAR163
Guide to Pharmacology163
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 07:09 / Updated on September 16, 2013 17:14