Identification
- Generic Name
- 2,5-Dimethoxy-4-ethylamphetamine
- DrugBank Accession Number
- DB01467
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for 2,5-Dimethoxy-4-ethylamphetamine (DB01467)
- Weight
- Average: 223.3113
Monoisotopic: 223.157228921 - Chemical Formula
- C13H21NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your softwareAcebutolol The therapeutic efficacy of Acebutolol can be decreased when used in combination with 2,5-Dimethoxy-4-ethylamphetamine. Aceclofenac The risk or severity of hypertension can be increased when 2,5-Dimethoxy-4-ethylamphetamine is combined with Aceclofenac. Acemetacin The risk or severity of hypertension can be increased when 2,5-Dimethoxy-4-ethylamphetamine is combined with Acemetacin. Acetazolamide Acetazolamide may decrease the excretion rate of 2,5-Dimethoxy-4-ethylamphetamine which could result in a higher serum level. Acetophenazine Acetophenazine may decrease the stimulatory activities of 2,5-Dimethoxy-4-ethylamphetamine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Dimethoxybenzenes / Phenylpropanes / Phenoxy compounds / Anisoles / Aralkylamines / Alkyl aryl ethers / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Amphetamine or derivatives / Anisole / Aralkylamine / Aromatic homomonocyclic compound / Dimethoxybenzene / Ether / Hydrocarbon derivative / Methoxybenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9SK6K682UL
- CAS number
- 22004-32-6
- InChI Key
- HXJKWPGVENNMCC-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 27402
- PubChem Substance
- 46504746
- ChemSpider
- 25499
- BindingDB
- 81965
- ChEMBL
- CHEMBL8224
- Wikipedia
- 2,5-Dimethoxy-4-ethylamphetamine
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source logP 2.81 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 0.413 mg/mL ALOGPS logP 2.71 ALOGPS logP 2.45 Chemaxon logS -2.7 ALOGPS pKa (Strongest Basic) 9.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 44.48 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 66.27 m3·mol-1 Chemaxon Polarizability 26.07 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9394 CYP450 2D6 inhibitor Inhibitor 0.7927 CYP450 2C19 inhibitor Non-inhibitor 0.8757 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9530000000-5be5e4f147c1f6a0947f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0090000000-111c1430c10c1fced09a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-5e222d50a9a0855290a8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0490000000-9ef484d6a266521f0a1e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0980000000-b0f28d2ddf111d6fd00d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003b-0900000000-5858d1a41c4d7d93fe5d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-1900000000-6917fdaf499f3be40a9b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.69926 predictedDeepCCS 1.0 (2019) [M+H]+ 152.05727 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.57164 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51