1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE

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
TargetActionsOrganism
UPutative inactive carboxylesterase 4Not AvailableHumans
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
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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
PubChem Compound
146089
PubChem Substance
99445083
ChemSpider
128868
BindingDB
50371970
ChEMBL
CHEMBL89506
ZINC
ZINC000034803731
PDBe Ligand
TFC
PDB Entries
2fj0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00116 mg/mLALOGPS
logP4.68ALOGPS
logP4.85Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)10.35Chemaxon
pKa (Strongest Basic)-9.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity62.01 m3·mol-1Chemaxon
Polarizability26.5 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.991
Caco-2 permeable+0.6559
P-glycoprotein substrateNon-substrate0.5743
P-glycoprotein inhibitor INon-inhibitor0.7102
P-glycoprotein inhibitor IINon-inhibitor0.7261
Renal organic cation transporterNon-inhibitor0.8324
CYP450 2C9 substrateNon-substrate0.8632
CYP450 2D6 substrateNon-substrate0.7639
CYP450 3A4 substrateNon-substrate0.6188
CYP450 1A2 substrateInhibitor0.6955
CYP450 2C9 inhibitorNon-inhibitor0.8744
CYP450 2D6 inhibitorNon-inhibitor0.8935
CYP450 2C19 inhibitorNon-inhibitor0.821
CYP450 3A4 inhibitorNon-inhibitor0.9255
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8738
Ames testNon AMES toxic0.8386
CarcinogenicityCarcinogens 0.5919
BiodegradationNot ready biodegradable0.9735
Rat acute toxicity3.1598 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7914
hERG inhibition (predictor II)Inhibitor0.5
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-066s-9400000000-a1a76011b8b2e7bba48d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1290000000-a4899bce890aa76a6a8f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-b3a470c12fd13ce60023
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aba-9100000000-ec51872a758a46afb533
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0930000000-5be169ce3167f94ae96d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9310000000-6d201627a1838710a246
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-de6f9f19269eaa471050
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.03548
predicted
DeepCCS 1.0 (2019)
[M+H]+167.76964
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.79579
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. 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