Diethylthiambutene

Identification

Name
Diethylthiambutene
Accession Number
DB01533
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
2Z91X9052O
CAS number
86-14-6
Weight
Average: 291.475
Monoisotopic: 291.111541057
Chemical Formula
C16H21NS2
InChI Key
CBYWMRHUUVRIAF-UHFFFAOYSA-N
InChI
InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3
IUPAC Name
[4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine
SMILES
CCN(CC)C(C)C=C(C1=CC=CS1)C1=CC=CS1

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
6833
PubChem Substance
46507304
ChemSpider
6572
ChEMBL
CHEMBL2106573
Wikipedia
Diethylthiambutene

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 Solubility0.0539 mg/mLALOGPS
logP5.15ALOGPS
logP4.91ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.17 m3·mol-1ChemAxon
Polarizability33.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9942
Blood Brain Barrier+0.9525
Caco-2 permeable+0.6004
P-glycoprotein substrateSubstrate0.5586
P-glycoprotein inhibitor INon-inhibitor0.6806
P-glycoprotein inhibitor IINon-inhibitor0.8941
Renal organic cation transporterNon-inhibitor0.6734
CYP450 2C9 substrateNon-substrate0.7846
CYP450 2D6 substrateNon-substrate0.7697
CYP450 3A4 substrateNon-substrate0.6214
CYP450 1A2 substrateInhibitor0.6108
CYP450 2C9 inhibitorNon-inhibitor0.699
CYP450 2D6 inhibitorNon-inhibitor0.7387
CYP450 2C19 inhibitorNon-inhibitor0.5743
CYP450 3A4 inhibitorNon-inhibitor0.8797
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7564
Ames testNon AMES toxic0.6156
CarcinogenicityNon-carcinogens0.6366
BiodegradationNot ready biodegradable0.9632
Rat acute toxicity2.6349 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9311
hERG inhibition (predictor II)Non-inhibitor0.8471
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 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 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
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 07:10 / Updated on November 02, 2018 05:02