1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE
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Identification
- Generic Name
- 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE
- DrugBank Accession Number
- DB08612
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 256.328
Monoisotopic: 256.110870535 - Chemical Formula
- C11H19F3OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPutative inactive carboxylesterase 4 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 alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alpha-haloketones
- Alternative Parents
- Sulfenyl compounds / Dialkylthioethers / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Alpha-haloketone / Dialkylthioether / Hydrocarbon derivative / Organic oxide / Organofluoride / Organohalogen compound / Organosulfur compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7OYG5MD7P9
- CAS number
- Not Available
- InChI Key
- WMQHRXUKAYSPPK-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
- IUPAC Name
- 1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one
- SMILES
- CCCCCCCCSCC(=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 146089
- PubChem Substance
- 99445083
- ChemSpider
- 128868
- BindingDB
- 50371970
- ChEMBL
- CHEMBL89506
- ZINC
- ZINC000034803731
- PDBe Ligand
- TFC
- PDB Entries
- 2fj0
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 0.00116 mg/mL ALOGPS logP 4.68 ALOGPS logP 4.85 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 10.35 Chemaxon pKa (Strongest Basic) -9.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 62.01 m3·mol-1 Chemaxon Polarizability 26.5 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 + 0.991 Caco-2 permeable + 0.6559 P-glycoprotein substrate Non-substrate 0.5743 P-glycoprotein inhibitor I Non-inhibitor 0.7102 P-glycoprotein inhibitor II Non-inhibitor 0.7261 Renal organic cation transporter Non-inhibitor 0.8324 CYP450 2C9 substrate Non-substrate 0.8632 CYP450 2D6 substrate Non-substrate 0.7639 CYP450 3A4 substrate Non-substrate 0.6188 CYP450 1A2 substrate Inhibitor 0.6955 CYP450 2C9 inhibitor Non-inhibitor 0.8744 CYP450 2D6 inhibitor Non-inhibitor 0.8935 CYP450 2C19 inhibitor Non-inhibitor 0.821 CYP450 3A4 inhibitor Non-inhibitor 0.9255 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8738 Ames test Non AMES toxic 0.8386 Carcinogenicity Carcinogens 0.5919 Biodegradation Not ready biodegradable 0.9735 Rat acute toxicity 3.1598 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7914 hERG inhibition (predictor II) Inhibitor 0.5
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-066s-9400000000-a1a76011b8b2e7bba48d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1290000000-a4899bce890aa76a6a8f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-b3a470c12fd13ce60023 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0aba-9100000000-ec51872a758a46afb533 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-0930000000-5be169ce3167f94ae96d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9310000000-6d201627a1838710a246 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-de6f9f19269eaa471050 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]- 164.03548 predictedDeepCCS 1.0 (2019) [M+H]+ 167.76964 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.79579 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPutative inactive carboxylesterase 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Carboxylic ester hydrolase activity
- Specific Function
- Has no esterase activity.
- Gene Name
- CES1P1
- Uniprot ID
- Q9UKY3
- Uniprot Name
- Putative inactive carboxylesterase 4
- Molecular Weight
- 30678.34 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