(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
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Identification
- Generic Name
- (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
- DrugBank Accession Number
- DB07036
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 362.3672
Monoisotopic: 362.132965538 - Chemical Formula
- C20H20F2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism 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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 6-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-6 position of the flavonoid skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Hydroxyflavonoids
- Direct Parent
- 6-hydroxyflavonoids
- Alternative Parents
- 4'-hydroxyflavonoids / Flavans / 1-benzopyrans / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Oxacyclic compounds / Dialkyl ethers / Organofluorides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 4'-hydroxyflavonoid / 6-hydroxyflavonoid / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GPFRMIHXGMVMGF-BZSNNMDCSA-N
- InChI
- InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
- IUPAC Name
- (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol
- SMILES
- [H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16758226
- PubChem Substance
- 99443507
- ChemSpider
- 24682221
- BindingDB
- 19990
- ChEMBL
- CHEMBL236720
- ZINC
- ZINC000014972457
- PDBe Ligand
- 3AS
- PDB Entries
- 2qtu
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 0.0413 mg/mL ALOGPS logP 3.6 ALOGPS logP 3.47 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 9.31 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.92 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 92.66 m3·mol-1 Chemaxon Polarizability 35.7 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 + 0.9838 Blood Brain Barrier + 0.939 Caco-2 permeable + 0.63 P-glycoprotein substrate Substrate 0.7764 P-glycoprotein inhibitor I Non-inhibitor 0.8564 P-glycoprotein inhibitor II Inhibitor 0.754 Renal organic cation transporter Non-inhibitor 0.8132 CYP450 2C9 substrate Non-substrate 0.7841 CYP450 2D6 substrate Non-substrate 0.7841 CYP450 3A4 substrate Substrate 0.51 CYP450 1A2 substrate Non-inhibitor 0.5598 CYP450 2C9 inhibitor Inhibitor 0.7134 CYP450 2D6 inhibitor Non-inhibitor 0.6952 CYP450 2C19 inhibitor Inhibitor 0.7904 CYP450 3A4 inhibitor Inhibitor 0.7274 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8398 Ames test Non AMES toxic 0.6111 Carcinogenicity Non-carcinogens 0.9071 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 3.2353 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.955 hERG inhibition (predictor II) Non-inhibitor 0.6227
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0009000000-bcb7ad61e5ca17030d8f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-5ab8cf4686edcba037a3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-320f97e51863d9ddd570 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0400-0029000000-ebe4c623559e09050074 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0cl0-1539000000-597bdcef543480c7733f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0079000000-6107c43aaaa3fd89bd67 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]- 178.85614 predictedDeepCCS 1.0 (2019) [M+H]+ 181.25171 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.16425 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen receptor beta
- 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 21:18 / Updated at June 12, 2020 16:52