Ethylmethylthiambutene

Identification

Name
Ethylmethylthiambutene
Accession Number
DB01468
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
Not Available
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
Not Available
UNII
722BFZ899Q
CAS number
441-61-2
Weight
Average: 277.448
Monoisotopic: 277.095890993
Chemical Formula
C15H19NS2
InChI Key
MORSAEFGQPDBKM-UHFFFAOYSA-N
InChI
InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3
IUPAC Name
[4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine
SMILES
CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1

Pharmacology

Indication
Not Available
Structured Indications
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

Synthesis Reference
Not Available
General References
Not Available
External Links
PubChem Compound
46424
PubChem Substance
46505584
ChemSpider
42256
ChEBI
135149
ChEMBL
CHEMBL2106526
Wikipedia
Ethylmethylthiambutene
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
Not Available
FDA label
Not Available
MSDS
Not Available

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0676 mg/mLALOGPS
logP4.61ALOGPS
logP4.56ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity91.42 m3·mol-1ChemAxon
Polarizability30.92 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.996
Blood Brain Barrier+0.9668
Caco-2 permeable+0.628
P-glycoprotein substrateSubstrate0.5312
P-glycoprotein inhibitor INon-inhibitor0.6556
P-glycoprotein inhibitor IINon-inhibitor0.7589
Renal organic cation transporterNon-inhibitor0.6961
CYP450 2C9 substrateNon-substrate0.7891
CYP450 2D6 substrateNon-substrate0.7269
CYP450 3A4 substrateNon-substrate0.5579
CYP450 1A2 substrateInhibitor0.5601
CYP450 2C9 inhibitorNon-inhibitor0.7668
CYP450 2D6 inhibitorNon-inhibitor0.7225
CYP450 2C19 inhibitorNon-inhibitor0.7311
CYP450 3A4 inhibitorNon-inhibitor0.8615
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5174
Ames testNon AMES toxic0.5688
CarcinogenicityNon-carcinogens0.7053
BiodegradationNot ready biodegradable0.9018
Rat acute toxicity2.7710 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.953
hERG inhibition (predictor II)Non-inhibitor0.8512
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of chemical entities known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
Kingdom
Chemical entities
Super Class
Organic compounds
Class
Organoheterocyclic compounds
Sub Class
Heteroaromatic compounds
Direct Parent
Heteroaromatic compounds
Alternative Parents
Thiophenes / Trialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Heteroaromatic compound / Thiophene / Tertiary aliphatic amine / Tertiary amine / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Amine / Aromatic heteromonocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Drug created on July 31, 2007 07:09 / Updated on September 01, 2017 10:40