Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid
- DrugBank Accession Number
- DB03187
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid (DB03187)
- Weight
- Average: 313.5
Monoisotopic: 313.084005677 - Chemical Formula
- C11H23NO3S3
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism UGlycine cleavage system H protein, mitochondrial Not Available Humans - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Thia fatty acids / Hydroxy fatty acids / Dialkyldisulfides / Amino acids / Thiohemiaminal derivatives / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Primary amines show 4 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkyldisulfide / Dialkylthioether show 17 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BFRWEULQQALYNZ-JTQLQIEISA-N
- InChI
- InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
- IUPAC Name
- (6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid
- SMILES
- [H][C@](CCCCC(O)=O)(CCSCN)SSCCO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289084
- PubChem Substance
- 46504782
- ChemSpider
- 4451119
- ZINC
- ZINC000005975463
- PDBe Ligand
- OSS
- PDB Entries
- 1htp
Clinical Trials
- Clinical Trials
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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 0.0505 mg/mL ALOGPS logP -0.53 ALOGPS logP -1.1 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.06 Chemaxon pKa (Strongest Basic) 8.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 82.81 m3·mol-1 Chemaxon Polarizability 34.56 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8201 Blood Brain Barrier + 0.7722 Caco-2 permeable - 0.6433 P-glycoprotein substrate Non-substrate 0.6539 P-glycoprotein inhibitor I Non-inhibitor 0.9358 P-glycoprotein inhibitor II Non-inhibitor 0.9857 Renal organic cation transporter Non-inhibitor 0.8731 CYP450 2C9 substrate Non-substrate 0.9222 CYP450 2D6 substrate Non-substrate 0.8119 CYP450 3A4 substrate Non-substrate 0.7978 CYP450 1A2 substrate Non-inhibitor 0.7738 CYP450 2C9 inhibitor Non-inhibitor 0.8544 CYP450 2D6 inhibitor Non-inhibitor 0.9335 CYP450 2C19 inhibitor Non-inhibitor 0.8386 CYP450 3A4 inhibitor Non-inhibitor 0.7826 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9556 Ames test Non AMES toxic 0.7914 Carcinogenicity Non-carcinogens 0.7939 Biodegradation Ready biodegradable 0.9636 Rat acute toxicity 2.3074 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8778 hERG inhibition (predictor II) Non-inhibitor 0.8625
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f89-9170000000-af5f992f32a08927b0b2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ik9-0293000000-bb74ec3bb81ddb8e97bb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08gi-2093000000-e13d12ea83a900f0e9b7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ds-0290000000-edb9035d4c38bd149abb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-8090000000-ea2c2f49f83831273834 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9210000000-02f619dd8f93ea6b6245 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9210000000-de671811b820642a02c0 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]- 163.78911 predictedDeepCCS 1.0 (2019) [M+H]+ 166.14711 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.24025 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- The glycine cleavage system catalyzes the degradation of glycine. The H protein (GCSH) shuttles the methylamine group of glycine from the P protein (GLDC) to the T protein (GCST). Has a pivotal role in the lipoylation of enzymes involved in cellular energetics such as the mitochondrial dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (DLAT), and the mitochondrial dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex (DLST) (PubMed:36190515).
- Specific Function
- aminomethyltransferase activity
- Gene Name
- GCSH
- Uniprot ID
- P23434
- Uniprot Name
- Glycine cleavage system H protein, mitochondrial
- Molecular Weight
- 18884.37 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52