Estradiol hemisuccinate
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Estradiol hemisuccinate
- DrugBank Accession Number
- DB07891
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 372.4547
Monoisotopic: 372.193674006 - Chemical Formula
- C22H28O5
- Synonyms
- 17beta-Estradiol hemisuccinate
- beta-Estradiol-17-beta-hemisuccinate
- beta-Estradiol-17beta-hemisuccinate
Pharmacology
- Indication
Not Available
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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
- 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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Steroid esters
- Direct Parent
- Steroid esters
- Alternative Parents
- Estrogens and derivatives / 3-hydroxysteroids / Phenanthrenes and derivatives / Tetralins / 1-hydroxy-2-unsubstituted benzenoids / Dicarboxylic acids and derivatives / Carboxylic acid esters / Carboxylic acids / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 3-hydroxysteroid / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Estrane-skeleton show 9 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- VQV5064VG6
- CAS number
- 7698-93-3
- InChI Key
- YJPIDPAGJSWWBE-FNIAAEIWSA-N
- InChI
- InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
- IUPAC Name
- 4-{[(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-4-oxobutanoic acid
- SMILES
- [H][C@@]12CC[C@H](OC(=O)CCC(O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 66440
- PubChem Substance
- 99444362
- ChemSpider
- 59813
- ChEMBL
- CHEMBL1233274
- ZINC
- ZINC000004026838
- PDBe Ligand
- HE7
- Wikipedia
- Estradiol_hemisuccinate
- PDB Entries
- 2z77
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0048 mg/mL ALOGPS logP 3.82 ALOGPS logP 4.01 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 4.31 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.95 m3·mol-1 Chemaxon Polarizability 41.88 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 + 0.9632 Blood Brain Barrier + 0.809 Caco-2 permeable - 0.513 P-glycoprotein substrate Substrate 0.7904 P-glycoprotein inhibitor I Non-inhibitor 0.8806 P-glycoprotein inhibitor II Non-inhibitor 0.6136 Renal organic cation transporter Non-inhibitor 0.843 CYP450 2C9 substrate Non-substrate 0.733 CYP450 2D6 substrate Non-substrate 0.876 CYP450 3A4 substrate Substrate 0.6825 CYP450 1A2 substrate Non-inhibitor 0.7777 CYP450 2C9 inhibitor Non-inhibitor 0.9573 CYP450 2D6 inhibitor Non-inhibitor 0.9626 CYP450 2C19 inhibitor Non-inhibitor 0.9327 CYP450 3A4 inhibitor Non-inhibitor 0.8053 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9132 Ames test Non AMES toxic 0.7886 Carcinogenicity Non-carcinogens 0.9336 Biodegradation Not ready biodegradable 0.9753 Rat acute toxicity 2.3962 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9303 hERG inhibition (predictor II) Non-inhibitor 0.5114
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.375619 predictedDarkChem Lite v0.1.0 [M-H]- 205.925919 predictedDarkChem Lite v0.1.0 [M-H]- 193.49652 predictedDeepCCS 1.0 (2019) [M+H]+ 212.795619 predictedDarkChem Lite v0.1.0 [M+H]+ 205.407419 predictedDarkChem Lite v0.1.0 [M+H]+ 195.39238 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.718619 predictedDarkChem Lite v0.1.0 [M+Na]+ 204.771119 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.61798 predictedDeepCCS 1.0 (2019)
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52