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
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
ENB39R14VF
CAS number
15183-37-6
Weight
Average: 304.3808
Monoisotopic: 304.167459256
Chemical Formula
C18H24O4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
27125
PubChem Substance
347828514
ChemSpider
25245
BindingDB
158505
ChEMBL
CHEMBL1230314
HET
4OH
Wikipedia
Estetrol
PDB Entries
3l03

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableContraception / Menopause1
1CompletedBasic ScienceProstatic Neoplasms1
1CompletedOtherContraception1
1CompletedOtherContraception / Menopause1
1CompletedTreatmentHealthy Volunteers1
1, 2CompletedPreventionContraception / Hemostasis Parameter / Liver Metabolism1
1, 2RecruitingOtherNeoplasms, Breast1
2CompletedTreatmentCancer, Breast1
2CompletedTreatmentContraception1
2CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentMenopausal Hot Flushes1
2RecruitingTreatmentProstatic Neoplasms1
3Active Not RecruitingPreventionContraception1
3CompletedPreventionContraception1

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

Taxonomy

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
Estrogen-skeleton / 3-hydroxysteroid / 15-hydroxysteroid / Hydroxysteroid / 16-alpha-hydroxysteroid / 16-hydroxysteroid / 17-hydroxysteroid / Phenanthrene / Tetralin / 1-hydroxy-2-unsubstituted benzenoid
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:41 / Updated on November 02, 2018 07:21