NAV

Hexadecanesulfonyl fluoride

Identification

Generic Name
Hexadecanesulfonyl fluoride
DrugBank Accession Number
DB02035
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 308.495
Monoisotopic: 308.218529195
Chemical Formula
C16H33FO2S
Synonyms
  • 1-Hexadecanesulfonyl fluoride
  • Hexadecane-1-sulfonyl fluoride
External IDs
  • AM 374
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPalmitoyl-protein thioesterase 1Not 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as sulfonyl fluorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a fluorine atom.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Sulfonyl halides
Sub Class
Sulfonyl fluorides
Direct Parent
Sulfonyl fluorides
Alternative Parents
Sulfonyls / Organosulfonic acids and derivatives / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Organosulfur compound / Sulfonyl / Sulfonyl fluoride
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
acyl fluoride (CHEBI:43275)
Affected organisms
Not Available

Chemical Identifiers

UNII
ANCAJYD3FV
CAS number
86855-26-7
InChI Key
QIVFMUVBIHIZAM-UHFFFAOYSA-N
InChI
InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
IUPAC Name
hexadecane-1-sulfonyl fluoride
SMILES
CCCCCCCCCCCCCCCCS(F)(=O)=O

References

General References
Not Available
PubChem Compound
3572
PubChem Substance
46507026
ChemSpider
3448
BindingDB
50396293
ChEBI
43275
ChEMBL
CHEMBL94809
PDBe Ligand
HSF

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 Solubility0.000316 mg/mLALOGPS
logP7.07ALOGPS
logP6.33Chemaxon
logS-6ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.14 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity84.68 m3·mol-1Chemaxon
Polarizability38.22 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.983
Caco-2 permeable-0.5503
P-glycoprotein substrateNon-substrate0.7975
P-glycoprotein inhibitor INon-inhibitor0.7342
P-glycoprotein inhibitor IINon-inhibitor0.9785
Renal organic cation transporterNon-inhibitor0.9081
CYP450 2C9 substrateNon-substrate0.8051
CYP450 2D6 substrateNon-substrate0.8123
CYP450 3A4 substrateNon-substrate0.5822
CYP450 1A2 substrateNon-inhibitor0.6378
CYP450 2C9 inhibitorNon-inhibitor0.8077
CYP450 2D6 inhibitorNon-inhibitor0.8661
CYP450 2C19 inhibitorNon-inhibitor0.6997
CYP450 3A4 inhibitorNon-inhibitor0.9454
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8671
Ames testNon AMES toxic0.6082
CarcinogenicityCarcinogens 0.6401
BiodegradationReady biodegradable0.643
Rat acute toxicity3.0519 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7353
hERG inhibition (predictor II)Non-inhibitor0.6413
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-MSsplash10-00c0-3920000000-5a2774667bea89cd1646
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-7439000000-bbc18b99b5bf0c99f688
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-69b0cff7bd0e4d9b00ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-aadc5762087993741098
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-8910000000-ec10acc7e9425dc8dd7b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-9620000000-3ffc8e2c372dbbc9f1a6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0536-9000000000-ae4c102eabe1a0ccd661
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]-176.03104
predicted
DeepCCS 1.0 (2019)
[M+H]+180.0507
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.2407
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Palmitoyl-protein thioesterase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Palmitoyl-coa hydrolase activity
Specific Function
Removes thioester-linked fatty acyl groups such as palmitate from modified cysteine residues in proteins or peptides during lysosomal degradation. Prefers acyl chain lengths of 14 to 18 carbons.
Gene Name
PPT1
Uniprot ID
P50897
Uniprot Name
Palmitoyl-protein thioesterase 1
Molecular Weight
34193.245 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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