Identification
- Generic Name
- DECANE-1-THIOL
- DrugBank Accession Number
- DB07611
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for DECANE-1-THIOL (DB07611)
- Weight
- Average: 174.347
Monoisotopic: 174.144221394 - Chemical Formula
- C10H22S
- 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 U3-oxoacyl-[acyl-carrier-protein] synthase 3 Not Available Mycobacterium tuberculosis - 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 alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thiols
- Sub Class
- Alkylthiols
- Direct Parent
- Alkylthiols
- Alternative Parents
- Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- A2H8YRB236
- CAS number
- Not Available
- InChI Key
- VTXVGVNLYGSIAR-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
- IUPAC Name
- decane-1-thiol
- SMILES
- CCCCCCCCCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8917
- PubChem Substance
- 99444082
- ChemSpider
- 8577
- ZINC
- ZINC000016052462
- PDBe Ligand
- D1T
- PDB Entries
- 2qo0 / 2qo1 / 2qx1
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 0.00308 mg/mL ALOGPS logP 6.24 ALOGPS logP 4.72 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 10.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 55.77 m3·mol-1 Chemaxon Polarizability 23.8 Å3 Chemaxon Number of Rings 0 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 + 1.0 Blood Brain Barrier + 0.9701 Caco-2 permeable + 0.761 P-glycoprotein substrate Non-substrate 0.6414 P-glycoprotein inhibitor I Non-inhibitor 0.8506 P-glycoprotein inhibitor II Non-inhibitor 0.7683 Renal organic cation transporter Non-inhibitor 0.8522 CYP450 2C9 substrate Non-substrate 0.806 CYP450 2D6 substrate Non-substrate 0.7218 CYP450 3A4 substrate Non-substrate 0.7331 CYP450 1A2 substrate Non-inhibitor 0.519 CYP450 2C9 inhibitor Non-inhibitor 0.8685 CYP450 2D6 inhibitor Non-inhibitor 0.8551 CYP450 2C19 inhibitor Non-inhibitor 0.8434 CYP450 3A4 inhibitor Non-inhibitor 0.9178 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.709 Ames test Non AMES toxic 0.9818 Carcinogenicity Non-carcinogens 0.5123 Biodegradation Not ready biodegradable 0.5848 Rat acute toxicity 1.9425 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8965 hERG inhibition (predictor II) Non-inhibitor 0.7623
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-4698e4ce9f903bed9896 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0adl-9300000000-bf847caef0551402ae41 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-67e2f477dfd495d73883 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-9000000000-7e5482adb6a770e3f2bb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-68e9ad4a98f110322ae2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-d8699b680128233c9753 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]- 150.9442821 predictedDarkChem Lite v0.1.0 [M-H]- 148.60559 predictedDeepCCS 1.0 (2019) [M+H]+ 150.96361 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.91461 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for long chain acyl-CoA such as myristoyl-CoA. Does not use acyl-CoA as primer. Its substrate specificity determines the biosynthesis of mycolic acid fatty acid chain, which is characteristic of mycobacterial cell wall.
- Specific Function
- 3-oxoacyl-[acyl-carrier-protein] synthase activity
- Gene Name
- fabH
- Uniprot ID
- P9WNG3
- Uniprot Name
- 3-oxoacyl-[acyl-carrier-protein] synthase 3
- Molecular Weight
- 34872.13 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 21:24 / Updated at June 12, 2020 16:52