Estrane-3,17-dione
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Identification
- Generic Name
- Estrane-3,17-dione
- DrugBank Accession Number
- DB04693
- Background
Estrane-3,17-dione is a potent inhibitor of isomerase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 274.3978
Monoisotopic: 274.193280076 - Chemical Formula
- C18H26O2
- Synonyms
- (5alpha)-Estrane-3,17-dione
- Estrane-3,17-dione
- External IDs
- J2.346.560D
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USteroid Delta-isomerase Not Available Comamonas testosteroni - 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
- 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-oxo-5-alpha-steroids / 17-oxosteroids / Cyclic ketones / Organic oxides / Hydrocarbon derivatives
- Substituents
- 17-oxosteroid / 3-oxo-5-alpha-steroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Carbonyl group / Cyclic ketone / Estrogen-skeleton / Hydrocarbon derivative / Ketone / Organic oxide
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M6NR2239PB
- CAS number
- 5696-58-2
- InChI Key
- CRDKSBHJIGNEOH-IMRIKWHGSA-N
- InChI
- InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
- IUPAC Name
- (3aS,3bR,5aS,9aS,9bR,11aS)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione
- SMILES
- [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288172
- PubChem Substance
- 46506451
- ChemSpider
- 4450393
- ZINC
- ZINC000006067856
- PDBe Ligand
- ESR
- PDB Entries
- 1ohp
Clinical Trials
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 0.00879 mg/mL ALOGPS logP 3.2 ALOGPS logP 3.67 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 78.31 m3·mol-1 Chemaxon Polarizability 32.21 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9859 Caco-2 permeable + 0.7921 P-glycoprotein substrate Non-substrate 0.5328 P-glycoprotein inhibitor I Inhibitor 0.6417 P-glycoprotein inhibitor II Non-inhibitor 0.7118 Renal organic cation transporter Non-inhibitor 0.7061 CYP450 2C9 substrate Non-substrate 0.7845 CYP450 2D6 substrate Non-substrate 0.8918 CYP450 3A4 substrate Substrate 0.6325 CYP450 1A2 substrate Non-inhibitor 0.8288 CYP450 2C9 inhibitor Non-inhibitor 0.9175 CYP450 2D6 inhibitor Non-inhibitor 0.9655 CYP450 2C19 inhibitor Non-inhibitor 0.924 CYP450 3A4 inhibitor Non-inhibitor 0.8857 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9572 Ames test Non AMES toxic 0.9083 Carcinogenicity Non-carcinogens 0.9146 Biodegradation Not ready biodegradable 0.9693 Rat acute toxicity 1.8863 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8315 hERG inhibition (predictor II) Non-inhibitor 0.6512
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-0090000000-e3efded3df1e011b4c08 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-b93db06056679cc69b78 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-2960000000-eecce516e5223fbf8e8b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-1aa5388c663a2f583a4c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-1090000000-cf16f2f012ed67518d6d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ta-2910000000-7ae7ebb7a1ea848908ec Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.32248 predictedDeepCCS 1.0 (2019) [M+H]+ 175.6805 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.54222 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSteroid Delta-isomerase
- Kind
- Protein
- Organism
- Comamonas testosteroni
- Pharmacological action
- Unknown
- General Function
- Steroid delta-isomerase activity
- Specific Function
- Not Available
- Gene Name
- ksi
- Uniprot ID
- P00947
- Uniprot Name
- Steroid Delta-isomerase
- Molecular Weight
- 13398.04 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52