NAV

Clocortolone caproate

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

Identification

Generic Name
Clocortolone caproate
DrugBank Accession Number
DB14653
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 509.06
Monoisotopic: 508.2391802
Chemical Formula
C28H38ClFO5
Synonyms
  • Clocortolone hexanoate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
871M9PSU7T
CAS number
4891-71-8
InChI Key
MMTRTBFDFNRBQO-ANHDKODLSA-N
InChI
InChI=1S/C28H38ClFO5/c1-5-6-7-8-24(34)35-15-22(32)25-16(2)11-18-19-13-21(30)20-12-17(31)9-10-27(20,4)28(19,29)23(33)14-26(18,25)3/h9-10,12,16,18-19,21,23,25,33H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,23+,25-,26+,27+,28+/m1/s1
IUPAC Name
2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl hexanoate
SMILES
CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C

References

General References
Not Available
ChemSpider
96796
ZINC
ZINC000118937942

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00103 mg/mLALOGPS
logP4.6ALOGPS
logP4.95Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)13.83Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area80.67 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity133.32 m3·mol-1Chemaxon
Polarizability53.59 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/MSsplash10-0a4l-3009440000-5e13b913f4ef0f7e0bb9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mk-9303140000-14259ebbe9ba099adb4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-3109440000-80c8aa761e030a57b547
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9006100000-40d96a0b39f039b9503f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9114100000-c503def6df0b2fbf5b34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6v-9000000000-0a67a9d145689576b41d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.46962
predicted
DeepCCS 1.0 (2019)
[M+H]+200.4472
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.78545
predicted
DeepCCS 1.0 (2019)

Drug created at September 01, 2018 23:54 / Updated at June 12, 2020 16:53