Identification
- Generic Name
- Diethylthiambutene
- DrugBank Accession Number
- DB01533
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Diethylthiambutene (DB01533)
- Weight
- Average: 291.475
Monoisotopic: 291.111541057 - Chemical Formula
- C16H21NS2
- Synonyms
- Diethylthiambutene
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- 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
- 2Z91X9052O
- CAS number
- 86-14-6
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6833
- PubChem Substance
- 46507304
- ChemSpider
- 6572
- ChEMBL
- CHEMBL2106573
- Wikipedia
- Diethylthiambutene
Clinical Trials
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
Property Value Source Water Solubility 0.0539 mg/mL ALOGPS logP 5.15 ALOGPS logP 4.91 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 9.22 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.24 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 96.17 m3·mol-1 Chemaxon Polarizability 33.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9942 Blood Brain Barrier + 0.9525 Caco-2 permeable + 0.6004 P-glycoprotein substrate Substrate 0.5586 P-glycoprotein inhibitor I Non-inhibitor 0.6806 P-glycoprotein inhibitor II Non-inhibitor 0.8941 Renal organic cation transporter Non-inhibitor 0.6734 CYP450 2C9 substrate Non-substrate 0.7846 CYP450 2D6 substrate Non-substrate 0.7697 CYP450 3A4 substrate Non-substrate 0.6214 CYP450 1A2 substrate Inhibitor 0.6108 CYP450 2C9 inhibitor Non-inhibitor 0.699 CYP450 2D6 inhibitor Non-inhibitor 0.7387 CYP450 2C19 inhibitor Non-inhibitor 0.5743 CYP450 3A4 inhibitor Non-inhibitor 0.8797 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7564 Ames test Non AMES toxic 0.6156 Carcinogenicity Non-carcinogens 0.6366 Biodegradation Not ready biodegradable 0.9632 Rat acute toxicity 2.6349 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9311 hERG inhibition (predictor II) Non-inhibitor 0.8471
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51