3,4,5-Trimethoxyamphetamine

Identification

Name
3,4,5-Trimethoxyamphetamine
Accession Number
DB01516
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
P2K02L3YON
CAS number
1082-88-8
Weight
Average: 225.2842
Monoisotopic: 225.136493479
Chemical Formula
C12H19NO3
InChI Key
WGTASENVNYJZBK-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3
IUPAC Name
1-(3,4,5-trimethoxyphenyl)propan-2-amine
SMILES
COC1=CC(CC(C)N)=CC(OC)=C1OC

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
31016
PubChem Substance
46505648
ChemSpider
28775
BindingDB
50005256
ChEMBL
CHEMBL30336
Wikipedia
3,4,5-Trimethoxyamphetamine

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
logP1.21HANSCH,C & LEO,AJ (1985)
Predicted Properties
PropertyValueSource
Water Solubility0.479 mg/mLALOGPS
logP1.54ALOGPS
logP1.33ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)10ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area53.71 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.09 m3·mol-1ChemAxon
Polarizability24.93 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8177
Caco-2 permeable+0.6864
P-glycoprotein substrateNon-substrate0.6572
P-glycoprotein inhibitor INon-inhibitor0.7618
P-glycoprotein inhibitor IINon-inhibitor0.9405
Renal organic cation transporterNon-inhibitor0.8522
CYP450 2C9 substrateNon-substrate0.8539
CYP450 2D6 substrateSubstrate0.6118
CYP450 3A4 substrateNon-substrate0.565
CYP450 1A2 substrateInhibitor0.5389
CYP450 2C9 inhibitorNon-inhibitor0.9777
CYP450 2D6 inhibitorNon-inhibitor0.5756
CYP450 2C19 inhibitorNon-inhibitor0.8295
CYP450 3A4 inhibitorNon-inhibitor0.8538
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7885
Ames testNon AMES toxic0.6321
CarcinogenicityNon-carcinogens0.8112
BiodegradationNot ready biodegradable0.9037
Rat acute toxicity2.7849 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9568
hERG inhibition (predictor II)Non-inhibitor0.9026
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Download (2.96 KB)
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Phenylpropanes / Phenoxy compounds / Methoxybenzenes / Anisoles / Aralkylamines / Alkyl aryl ethers / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Amphetamine or derivatives / Phenylpropane / Anisole / Phenol ether / Phenoxy compound / Methoxybenzene / Aralkylamine / Alkyl aryl ether / Ether / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:02