NAV

Ethylmethylthiambutene

Identification

Generic Name
Ethylmethylthiambutene
DrugBank Accession Number
DB01468
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 277.448
Monoisotopic: 277.095890993
Chemical Formula
C15H19NS2
Synonyms
  • Ethylmethylthiambutene
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Heteroaromatic compounds
Sub Class
Not Available
Direct Parent
Heteroaromatic compounds
Alternative Parents
Thiophenes / Trialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aromatic heteromonocyclic compound / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Tertiary aliphatic amine / Tertiary amine / Thiophene
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
722BFZ899Q
CAS number
441-61-2
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

References

General References
Not Available
PubChem Compound
46424
PubChem Substance
46505584
ChemSpider
42256
ChEBI
135149
ChEMBL
CHEMBL2106526
Wikipedia
Ethylmethylthiambutene

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0675 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
Polarizability31.02 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-MSsplash10-07g0-9270000000-8d39be66b7cda0fbb79e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-e423c24d2511523d3918
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9270000000-80f713cad0a54883a56e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-2d1429466684d6792ad9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1970000000-8bd13f936e99acc07983
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-7790000000-35ff99bff88e0ddbb444
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0920000000-c99f95965d0268207884
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.44339
predicted
DeepCCS 1.0 (2019)
[M+H]+161.80139
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.00974
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51