3,4,5-Trimethoxyamphetamine

Identification

Generic Name: 3,4,5-Trimethoxyamphetamine
DrugBank Accession Number: DB01516
Background: Not Available
Type: Small Molecule
Groups: Experimental, Illicit
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 3,4,5-Trimethoxyamphetamine (DB01516)
Synonyms: Not Available

Pharmacology

Indication: Not Available
Reduce drug development failure rates
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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
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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.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: P2K02L3YON
CAS number: 1082-88-8
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

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

Phase	Status	Purpose	Conditions	Count

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	1.21	HANSCH,C & LEO,AJ (1985)

Predicted Properties

Property	Value	Source
Water Solubility	0.479 mg/mL	ALOGPS
logP	1.54	ALOGPS
logP	1.33	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	10	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	53.71 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	63.09 m³·mol^-1	Chemaxon
Polarizability	24.93 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	+	0.8177
Caco-2 permeable	+	0.6864
P-glycoprotein substrate	Non-substrate	0.6572
P-glycoprotein inhibitor I	Non-inhibitor	0.7618
P-glycoprotein inhibitor II	Non-inhibitor	0.9405
Renal organic cation transporter	Non-inhibitor	0.8522
CYP450 2C9 substrate	Non-substrate	0.8539
CYP450 2D6 substrate	Substrate	0.6118
CYP450 3A4 substrate	Non-substrate	0.565
CYP450 1A2 substrate	Inhibitor	0.5389
CYP450 2C9 inhibitor	Non-inhibitor	0.9777
CYP450 2D6 inhibitor	Non-inhibitor	0.5756
CYP450 2C19 inhibitor	Non-inhibitor	0.8295
CYP450 3A4 inhibitor	Non-inhibitor	0.8538
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.7885
Ames test	Non AMES toxic	0.6321
Carcinogenicity	Non-carcinogens	0.8112
Biodegradation	Not ready biodegradable	0.9037
Rat acute toxicity	2.7849 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9568
hERG inhibition (predictor II)	Non-inhibitor	0.9026

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Download (2.96 KB)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9420000000-b876df01b7ccc4bc5f69
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0390000000-83f3fe0be224a580242b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-eed7392e70ef595d5b58
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0390000000-2131a90ee8f487969be3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i3-0970000000-b2f864a0b74555bb4a83
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2900000000-cbe3bff5e9bd22c152bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ads-4900000000-57bb99283ec3f9695879
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]-	147.94432	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.30232	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.19374	predicted	DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at June 12, 2020 16:51