NAV

Epimestrol

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

Identification

Generic Name
Epimestrol
DrugBank Accession Number
DB13386
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 302.414
Monoisotopic: 302.188194697
Chemical Formula
C19H26O3
Synonyms
  • Epimestrol
External IDs
  • NSC-55975
  • ORG 817
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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.
DrugInteraction
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interactions in your software
AbciximabEpimestrol may decrease the anticoagulant activities of Abciximab.
AceclofenacAceclofenac may increase the thrombogenic activities of Epimestrol.
AcenocoumarolEpimestrol may decrease the anticoagulant activities of Acenocoumarol.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with Epimestrol.
AdalimumabEpimestrol may increase the thrombogenic activities of Adalimumab.
Food Interactions
Not Available

Categories

ATC Codes
G03GB03 — Epimestrol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrane steroids
Alternative Parents
17-hydroxysteroids / 16-alpha-hydroxysteroids / Phenanthrenes and derivatives / Tetralins / Anisoles / Alkyl aryl ethers / Secondary alcohols / Cyclic alcohols and derivatives / 1,2-diols / Hydrocarbon derivatives
Substituents
1,2-diol / 16-alpha-hydroxysteroid / 16-hydroxysteroid / 17-hydroxysteroid / Alcohol / Alkyl aryl ether / Anisole / Aromatic homopolycyclic compound / Benzenoid / Cyclic alcohol
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
steroid (CHEBI:34738) / Estrane and derivatives (C14593)
Affected organisms
Not Available

Chemical Identifiers

UNII
7IVE3SDZ38
CAS number
7004-98-0
InChI Key
UHQGCIIQUZBJAE-RRQVMCLOSA-N
InChI
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1
IUPAC Name
(1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-13,14-diol
SMILES
COC1=CC=C2[C@H]3CC[C@]4(C)[C@H](O)[C@H](O)C[C@H]4[C@@H]3CCC2=C1

References

General References
Not Available
KEGG Compound
C14593
ChemSpider
214111
ChEBI
34738
ChEMBL
CHEMBL2106236
ZINC
ZINC000004215816
Wikipedia
Epimestrol

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 Solubility0.0143 mg/mLALOGPS
logP2.85ALOGPS
logP2.82Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.62Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity85.75 m3·mol-1Chemaxon
Polarizability35.02 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0udr-0049000000-3ada20de34884f7c6c38
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0039000000-999976d3a4ec51c03f4d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxu-0694000000-44f6e9a26addc53b0b63
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0069000000-3a94021ce2cc7a2f4563
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbi-0091000000-50c07a2b9922375cf266
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-3eac49fe79f736d7eb58
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]-175.87686
predicted
DeepCCS 1.0 (2019)
[M+H]+178.27242
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.18492
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at February 21, 2021 18:54