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
Structure for Estetrol (DB12235)
- Weight
- Average: 304.3808
Monoisotopic: 304.167459256 - Chemical Formula
- C18H24O4
- Synonyms
- Estetrol
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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
- External Links
- 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
Phase Status Purpose Conditions Count 3 Completed Prevention Contraception 2 3 Recruiting Treatment Menopausal Symptoms / Vasomotor Symptoms Associated With Menopause 2 2 Completed Prevention Contraception 1 2 Completed Treatment Breast Cancer 1 2 Completed Treatment Healthy Volunteers 1 2 Completed Treatment Hot Flushes 1 2 Recruiting Treatment Prostatic Neoplasms 1 1 Completed Not Available Contraception 1 1 Completed Basic Science Food-effect 1 1 Completed Basic Science Prostatic Neoplasms 1
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
Property Value Source Water Solubility 1.38 mg/mL ALOGPS logP 1.37 ALOGPS logP 1.67 ChemAxon logS -2.3 ALOGPS pKa (Strongest Acidic) 10.33 ChemAxon pKa (Strongest Basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 80.92 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 82.55 m3·mol-1 ChemAxon Polarizability 33.96 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created on October 20, 2016 21:41 / Updated on February 21, 2021 18:53