NAV

β-Hydroxythiofentanyl

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
β-Hydroxythiofentanyl
DrugBank Accession Number
DB09170
Background

β-Hydroxythiofentanyl is an analgesic of the opioid class. This drug is an analog of fentanyl, a potent opioid.

Type
Small Molecule
Groups
Illicit
Structure
3D
Similar Structures
Weight
Average: 358.5
Monoisotopic: 358.171499259
Chemical Formula
C20H26N2O2S
Synonyms
  • beta-Hydroxythiofentanyl
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Anilides
Alternative Parents
Aralkylamines / Piperidines / Thiophenes / Tertiary carboxylic acid amides / Heteroaromatic compounds / Trialkylamines / Secondary alcohols / Amino acids and derivatives / 1,2-aminoalcohols / Azacyclic compounds
show 5 more
Substituents
1,2-aminoalcohol / Alcohol / Amine / Amino acid or derivatives / Anilide / Aralkylamine / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
MG6JW60TUG
CAS number
1474-34-6
InChI Key
GLAAETOTOUGGSB-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3
IUPAC Name
N-{1-[2-hydroxy-2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamide
SMILES
CCC(=O)N(C1CCN(CC(O)C2=CC=CS2)CC1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
117072582
PubChem Substance
310265079
ChemSpider
21106268
Wikipedia
Betahydroxythiofentanyl

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 Solubility0.0326 mg/mLALOGPS
logP2.57ALOGPS
logP2.81Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)13.69Chemaxon
pKa (Strongest Basic)8.16Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.78 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity101.58 m3·mol-1Chemaxon
Polarizability40.59 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-13cd9a86e1438037422d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0049000000-cf9cb50a802a6d2346ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-11669dfa7e8e4b484e2c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f96-4954000000-94b581ffb24085a24de4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9328000000-b67f5f0a2388ef0b2155
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-6936000000-daf272ef2372b08438c2
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]-177.89534
predicted
DeepCCS 1.0 (2019)
[M+H]+180.25334
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.80022
predicted
DeepCCS 1.0 (2019)

Drug created at October 14, 2015 20:46 / Updated at June 12, 2020 16:52