Identification
- Generic Name
- 17alpha-Estriol
- DrugBank Accession Number
- DB07702
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 17alpha-Estriol (DB07702)
- Weight
- Average: 288.3814
Monoisotopic: 288.172544634 - Chemical Formula
- C18H24O3
- Synonyms
- Not Available
- External IDs
- NSC-84051
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNuclear receptor coactivator 5 Not Available Humans UEstrogen receptor beta Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
Products
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Categories
- Drug Categories
- Not Available
- 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 / 1,2-diols / Hydrocarbon derivatives
- Substituents
- 1,2-diol / 1-hydroxy-2-unsubstituted benzenoid / 16-alpha-hydroxysteroid / 16-hydroxysteroid / 17-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aromatic homopolycyclic compound / Benzenoid / Cyclic alcohol
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- C18 steroids (estrogens) and derivatives (LMST02010049)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4G7IHY560Z
- CAS number
- 1228-72-4
- InChI Key
- PROQIPRRNZUXQM-PNVOZDDCSA-N
- InChI
- InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
- IUPAC Name
- (1S,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol
- SMILES
- [H][C@@]12C[C@@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
References
- General References
- Not Available
- External Links
- PubChem Compound
- 256737
- PubChem Substance
- 99444173
- ChemSpider
- 225189
- ChEBI
- 42156
- ChEMBL
- CHEMBL1232445
- ZINC
- ZINC000003881360
- PDBe Ligand
- E3O
- PDB Entries
- 2j7y
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Solution Cutaneous 0.0250 g - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.119 mg/mL ALOGPS logP 2.54 ALOGPS logP 2.67 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.33 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 81.27 m3·mol-1 Chemaxon Polarizability 32.95 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
Property Value Probability Human Intestinal Absorption + 0.9966 Blood Brain Barrier + 0.7057 Caco-2 permeable + 0.7591 P-glycoprotein substrate Substrate 0.7862 P-glycoprotein inhibitor I Non-inhibitor 0.9208 P-glycoprotein inhibitor II Non-inhibitor 0.9805 Renal organic cation transporter Non-inhibitor 0.8619 CYP450 2C9 substrate Non-substrate 0.7536 CYP450 2D6 substrate Non-substrate 0.7993 CYP450 3A4 substrate Substrate 0.6892 CYP450 1A2 substrate Non-inhibitor 0.6618 CYP450 2C9 inhibitor Non-inhibitor 0.9399 CYP450 2D6 inhibitor Non-inhibitor 0.9619 CYP450 2C19 inhibitor Non-inhibitor 0.7086 CYP450 3A4 inhibitor Non-inhibitor 0.8932 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9152 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.9147 Biodegradation Not ready biodegradable 0.9811 Rat acute toxicity 1.9758 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.948 hERG inhibition (predictor II) Inhibitor 0.7684
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.30992 predictedDeepCCS 1.0 (2019) [M-H]- 164.30992 predictedDeepCCS 1.0 (2019) [M+H]+ 166.62563 predictedDeepCCS 1.0 (2019) [M+H]+ 166.62563 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.61526 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.61526 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Poly(a) rna binding
- Specific Function
- Nuclear receptor coregulator that can have both coactivator and corepressor functions. Interacts with nuclear receptors for steroids (ESR1 and ESR2) independently of the steroid binding domain (AF-...
- Gene Name
- NCOA5
- Uniprot ID
- Q9HCD5
- Uniprot Name
- Nuclear receptor coactivator 5
- Molecular Weight
- 65535.8 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52