NAV

Tauroselcholic acid

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

Identification

Generic Name
Tauroselcholic acid
DrugBank Accession Number
DB15973
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 594.68
Monoisotopic: 595.208196
Chemical Formula
C26H45NO7SSe
Synonyms
  • SeHCAT
  • Tauroselcholic acid
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
H6630PU5ZJ
CAS number
75018-71-2
InChI Key
JCMLWGQJPSGGEI-HZAMXZRMSA-N
InChI
InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
IUPAC Name
2-(2-{[(2S)-2-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aS)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]propyl]selanyl}acetamido)ethane-1-sulfonic acid
SMILES
[H]O[C@@H]1CC[C@@]2(C)[C@@]([H])(C1)C[C@@H](O[H])[C@@]1([H])[C@]3([H])CC[C@]([H])([C@H](C)C[Se]CC(=O)N([H])CCS(=O)(=O)O[H])[C@@]3(C)[C@@H](O[H])C[C@]21[H]

References

General References
Not Available
ChemSpider
2342733
ChEMBL
CHEMBL3707263
Wikipedia
SeHCAT

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableCompletedDiagnosticAdenocarcinoma of Colon / Diarrhea1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.104 mg/mLALOGPS
logP0.64ALOGPS
logP-1.6Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-1.8Chemaxon
pKa (Strongest Basic)-0.14Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area144.16 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity145.41 m3·mol-1Chemaxon
Polarizability58.69 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-002b-0000090000-5a19b29a566087ff1a82
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000090000-d1f240f54a93fa6b885a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0210940000-4cd0b07544d59293945c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0210290000-bb1a3eebe7441fc59e95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ea-2940000000-1b4f336fcab70418e392
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pbi-0649730000-f94424d1381e0d71b408
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 03, 2020 15:03 / Updated at April 07, 2021 09:52