Tetrahydrogestrinone
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Identification
- Generic Name
- Tetrahydrogestrinone
- DrugBank Accession Number
- DB06870
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 312.4458
Monoisotopic: 312.20893014 - Chemical Formula
- C21H28O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAndrogen receptor 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
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-oxosteroids / 17-hydroxysteroids / Cyclohexenones / Tertiary alcohols / Cyclic alcohols and derivatives / Organic oxides / Hydrocarbon derivatives
- Substituents
- 17-hydroxysteroid / 3-oxosteroid / Alcohol / Aliphatic homopolycyclic compound / Carbonyl group / Cyclic alcohol / Cyclic ketone / Cyclohexenone / Estrogen-skeleton / Hydrocarbon derivative
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 643MR6L9LB
- CAS number
- 618903-56-3
- InChI Key
- OXHNQTSIKGHVBH-ANULTFPQSA-N
- InChI
- InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
- IUPAC Name
- (1S,3aS,3bS,11aS)-1,11a-diethyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0004626
- PubChem Compound
- 6857686
- PubChem Substance
- 99443341
- ChemSpider
- 5257020
- ZINC
- ZINC000012496366
- PDBe Ligand
- 17H
- Wikipedia
- Tetrahydrogestrinone
- PDB Entries
- 2amb
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 0.0199 mg/mL ALOGPS logP 3.95 ALOGPS logP 3.5 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 18.4 Chemaxon pKa (Strongest Basic) -0.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 95.42 m3·mol-1 Chemaxon Polarizability 37.03 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 + 0.9736 Caco-2 permeable + 0.8565 P-glycoprotein substrate Substrate 0.6835 P-glycoprotein inhibitor I Inhibitor 0.53 P-glycoprotein inhibitor II Non-inhibitor 0.8119 Renal organic cation transporter Non-inhibitor 0.7435 CYP450 2C9 substrate Non-substrate 0.829 CYP450 2D6 substrate Non-substrate 0.9107 CYP450 3A4 substrate Substrate 0.756 CYP450 1A2 substrate Non-inhibitor 0.936 CYP450 2C9 inhibitor Non-inhibitor 0.9524 CYP450 2D6 inhibitor Non-inhibitor 0.9194 CYP450 2C19 inhibitor Non-inhibitor 0.5685 CYP450 3A4 inhibitor Non-inhibitor 0.8488 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6352 Ames test Non AMES toxic 0.9135 Carcinogenicity Non-carcinogens 0.9396 Biodegradation Not ready biodegradable 0.97 Rat acute toxicity 1.6006 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8427 hERG inhibition (predictor II) Non-inhibitor 0.6807
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-1190000000-df8a155fb516cec4576a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0039000000-bba716b530c728081df2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-e43cb682ed8aac59b305 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kp-0290000000-a3084c61359ce8220e2a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0019000000-8f7aa93fb9f6de1d5f50 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02t9-0191000000-7d43970ea97cb2ff7a1a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0101-0900000000-5724d5172d850bf1fabb 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]- 188.2257773 predictedDarkChem Lite v0.1.0 [M-H]- 187.1532773 predictedDarkChem Lite v0.1.0 [M-H]- 173.57344 predictedDeepCCS 1.0 (2019) [M+H]+ 188.7149773 predictedDarkChem Lite v0.1.0 [M+H]+ 188.0482773 predictedDarkChem Lite v0.1.0 [M+H]+ 175.93143 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.6479773 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.6310773 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.98631 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAndrogen receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription ...
- Gene Name
- AR
- Uniprot ID
- P10275
- Uniprot Name
- Androgen receptor
- Molecular Weight
- 98987.9 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 21:17 / Updated at June 12, 2020 16:52