SR12813
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Identification
- Generic Name
- SR12813
- DrugBank Accession Number
- DB04466
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 504.5336
Monoisotopic: 504.240576722 - Chemical Formula
- C24H42O7P2
- Synonyms
- Not Available
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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNuclear receptor subfamily 1 group I member 2 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 bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphonic acids and derivatives
- Sub Class
- Bisphosphonates
- Direct Parent
- Bisphosphonates
- Alternative Parents
- Phenylpropanes / Phosphonic acid diesters / Phenols / Phosphonic acid esters / Ketene acetals / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Bisphosphonate / Hydrocarbon derivative / Ketene acetal or derivatives / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphorus compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- phenols, organic phosphonate (CHEBI:77317)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6Q7MN2PVB9
- CAS number
- 126411-39-0
- InChI Key
- YQLJDECYQDRSBI-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
- IUPAC Name
- diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonate
- SMILES
- CCOP(=O)(OCC)C(=CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC
References
- General References
- Not Available
- External Links
- KEGG Compound
- C15628
- PubChem Compound
- 446313
- PubChem Substance
- 46506324
- ChemSpider
- 393705
- BindingDB
- 50030477
- ChEBI
- 77317
- ChEMBL
- CHEMBL458767
- ZINC
- ZINC000003799969
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- SRL
- PDB Entries
- 1ilh / 1nrl / 3hvl / 4j5x
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 0.0581 mg/mL ALOGPS logP 4.97 ALOGPS logP 6.75 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 10.42 Chemaxon pKa (Strongest Basic) -5.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 91.29 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 133.2 m3·mol-1 Chemaxon Polarizability 53.62 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9802 Blood Brain Barrier + 0.8302 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.5233 P-glycoprotein inhibitor I Inhibitor 0.6311 P-glycoprotein inhibitor II Non-inhibitor 0.8985 Renal organic cation transporter Non-inhibitor 0.896 CYP450 2C9 substrate Non-substrate 0.8347 CYP450 2D6 substrate Non-substrate 0.794 CYP450 3A4 substrate Substrate 0.5533 CYP450 1A2 substrate Non-inhibitor 0.6035 CYP450 2C9 inhibitor Non-inhibitor 0.5905 CYP450 2D6 inhibitor Non-inhibitor 0.9014 CYP450 2C19 inhibitor Non-inhibitor 0.535 CYP450 3A4 inhibitor Non-inhibitor 0.7815 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6848 Ames test Non AMES toxic 0.7872 Carcinogenicity Non-carcinogens 0.5516 Biodegradation Not ready biodegradable 0.9166 Rat acute toxicity 3.1576 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5112 hERG inhibition (predictor II) Non-inhibitor 0.9081
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 233.8879074 predictedDarkChem Lite v0.1.0 [M-H]- 211.36415 predictedDeepCCS 1.0 (2019) [M+H]+ 233.7444074 predictedDarkChem Lite v0.1.0 [M+H]+ 213.75972 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.8672074 predictedDarkChem Lite v0.1.0 [M+Na]+ 219.67223 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism an...
- Gene Name
- NR1I2
- Uniprot ID
- O75469
- Uniprot Name
- Nuclear receptor subfamily 1 group I member 2
- Molecular Weight
- 49761.245 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52