Estetrol

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

Identification

Name
Estetrol
Accession Number
DB12235
Description

Estetrol has been investigated for the treatment and basic science of Prostatic Neoplasms.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 304.3808
Monoisotopic: 304.167459256
Chemical Formula
C18H24O4
Synonyms
  • Estetrol

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
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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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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 estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrogens and derivatives
Alternative Parents
3-hydroxysteroids / 17-hydroxysteroids / 16-alpha-hydroxysteroids / Phenanthrenes and derivatives / Tetralins / 1-hydroxy-2-unsubstituted benzenoids / Secondary alcohols / Cyclic alcohols and derivatives / Polyols / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 15-hydroxysteroid / 16-alpha-hydroxysteroid / 16-hydroxysteroid / 17-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aromatic homopolycyclic compound / Benzenoid / Cyclic alcohol
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
ENB39R14VF
CAS number
15183-37-6
InChI Key
AJIPIJNNOJSSQC-NYLIRDPKSA-N
InChI
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
IUPAC Name
(1S,10R,11S,12R,13R,14R,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,12,13,14-tetrol
SMILES
[H][C@@]1(O)[C@]([H])(O)[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
27125
PubChem Substance
347828514
ChemSpider
25245
BindingDB
158505
ChEBI
142773
ChEMBL
CHEMBL1230314
ZINC
ZINC000005764481
PDBe Ligand
4OH
Wikipedia
Estetrol
PDB Entries
3l03

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedPreventionContraception2
3RecruitingTreatmentMenopausal Symptoms / Vasomotor Symptoms Associated With Menopause2
2CompletedPreventionContraception1
2CompletedTreatmentBreast Cancer1
2CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentHot Flushes1
2RecruitingTreatmentProstatic Neoplasms1
1CompletedNot AvailableContraception1
1CompletedBasic ScienceFood-effect1
1CompletedBasic ScienceProstatic Neoplasms1

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 Solubility1.38 mg/mLALOGPS
logP1.37ALOGPS
logP1.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.33ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity82.55 m3·mol-1ChemAxon
Polarizability33.96 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on October 20, 2016 21:41 / Updated on February 21, 2021 18:53