Identification
- Generic Name
- O-Decyl Hydrogen Thiocarbonate
- DrugBank Accession Number
- DB08684
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for O-Decyl Hydrogen Thiocarbonate (DB08684)
- Weight
- Average: 218.356
Monoisotopic: 218.134050638 - Chemical Formula
- C11H22O2S
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
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 organic thiocarbonic acid derivatives. These are organic compounds containing the thiocarbonic acid structure or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thiocarbonyl compounds
- Sub Class
- Organic thiocarbonic acid derivatives
- Direct Parent
- Organic thiocarbonic acid derivatives
- Alternative Parents
- Organic carbonic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Thiocarbonic acid derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RFWUWWWJCLPVPT-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)
- IUPAC Name
- decyl sulfanylformate
- SMILES
- CCCCCCCCCCOC(S)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 14812933
- PubChem Substance
- 99445155
- ChemSpider
- 22378433
- ZINC
- ZINC000053683305
- PDBe Ligand
- UDT
- PDB Entries
- 2qnx
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 0.00471 mg/mL ALOGPS logP 5.54 ALOGPS logP 4.9 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 62.16 m3·mol-1 Chemaxon Polarizability 26.88 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 + 0.9843 Caco-2 permeable + 0.6772 P-glycoprotein substrate Non-substrate 0.714 P-glycoprotein inhibitor I Non-inhibitor 0.8925 P-glycoprotein inhibitor II Non-inhibitor 0.8991 Renal organic cation transporter Non-inhibitor 0.8689 CYP450 2C9 substrate Non-substrate 0.8031 CYP450 2D6 substrate Non-substrate 0.8608 CYP450 3A4 substrate Non-substrate 0.6593 CYP450 1A2 substrate Inhibitor 0.5504 CYP450 2C9 inhibitor Non-inhibitor 0.7783 CYP450 2D6 inhibitor Non-inhibitor 0.9179 CYP450 2C19 inhibitor Non-inhibitor 0.7863 CYP450 3A4 inhibitor Non-inhibitor 0.9148 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.671 Ames test Non AMES toxic 0.9418 Carcinogenicity Non-carcinogens 0.6491 Biodegradation Ready biodegradable 0.9207 Rat acute toxicity 2.1911 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9057 hERG inhibition (predictor II) Non-inhibitor 0.8412
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03dl-9500000000-8943fbfb518e88b2e206 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00ls-9200000000-309f7f20566fc8143b9e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-1950000000-18a9982ce383f7c3a6f5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-6920000000-0e808aa91c51216f1ead Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0aw9-9000000000-bef1eeece855c29326cf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a7i-9800000000-e0fbded01d0c4db45a59 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mo-9000000000-a5ce897d4990b2e495fc 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]- 152.8423 predictedDeepCCS 1.0 (2019) [M+H]+ 156.48592 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.58488 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 21:33 / Updated at June 12, 2020 16:52