6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
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Identification
- Generic Name
- 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
- DrugBank Accession Number
- DB08120
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 207.357
Monoisotopic: 207.075155551 - Chemical Formula
- C8H17NOS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex Not Available Azotobacter vinelandii - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty amides
- Direct Parent
- Fatty amides
- Alternative Parents
- Primary carboxylic acid amides / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty amide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- dihydrolipoamide (CHEBI:43711)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VLYUGYAKYZETRF-SSDOTTSWSA-N
- InChI
- InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1
- IUPAC Name
- (6R)-6,8-disulfanyloctanamide
- SMILES
- [H][C@](S)(CCS)CCCCC(N)=O
References
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 0.0753 mg/mL ALOGPS logP 1.61 ALOGPS logP 1.4 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.82 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 57.76 m3·mol-1 Chemaxon Polarizability 23.64 Å3 Chemaxon Number of Rings 0 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 + 0.9777 Blood Brain Barrier + 0.9907 Caco-2 permeable - 0.5722 P-glycoprotein substrate Non-substrate 0.8005 P-glycoprotein inhibitor I Non-inhibitor 0.8796 P-glycoprotein inhibitor II Non-inhibitor 0.9564 Renal organic cation transporter Non-inhibitor 0.8572 CYP450 2C9 substrate Non-substrate 0.8252 CYP450 2D6 substrate Non-substrate 0.7467 CYP450 3A4 substrate Non-substrate 0.7038 CYP450 1A2 substrate Inhibitor 0.6897 CYP450 2C9 inhibitor Non-inhibitor 0.8909 CYP450 2D6 inhibitor Non-inhibitor 0.8953 CYP450 2C19 inhibitor Non-inhibitor 0.8684 CYP450 3A4 inhibitor Non-inhibitor 0.9556 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7247 Ames test Non AMES toxic 0.7276 Carcinogenicity Non-carcinogens 0.8302 Biodegradation Ready biodegradable 0.6316 Rat acute toxicity 2.3238 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9837 hERG inhibition (predictor II) Non-inhibitor 0.8561
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9700000000-936a7170a2da09aecf11 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-0930000000-91df91f8513e1be135f6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-9237d1880ca69859b2b8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pj0-3910000000-0669dc5fb07d8c42581a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gzc-1900000000-448db7a0623dc41ec58f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-d441016bb2b90d6f4672 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002o-9600000000-91136107134412bc45c6 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]- 147.90271 predictedDeepCCS 1.0 (2019) [M+H]+ 150.47359 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.2274 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Azotobacter vinelandii
- Pharmacological action
- Unknown
- General Function
- Dihydrolipoyllysine-residue acetyltransferase activity
- Specific Function
- The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2). It contains multiple copies of three enzymatic components: pyruvate dehydrogenase (E1), dihy...
- Gene Name
- Not Available
- Uniprot ID
- P10802
- Uniprot Name
- Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex
- Molecular Weight
- 65044.135 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52