GC-24
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Identification
- Generic Name
- GC-24
- DrugBank Accession Number
- DB03788
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 376.445
Monoisotopic: 376.167459256 - Chemical Formula
- C24H24O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThyroid hormone 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 linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- Sub Class
- Linear diarylheptanoids
- Direct Parent
- Linear diarylheptanoids
- Alternative Parents
- Diphenylmethanes / Phenoxyacetic acid derivatives / m-Xylenes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Diphenylmethane / Ether / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JYHIGYLGYNCMGI-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
- IUPAC Name
- 2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid
- SMILES
- CC1=CC(OCC(O)=O)=CC(C)=C1CC1=CC=C(O)C(CC2=CC=CC=C2)=C1
References
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 0.000404 mg/mL ALOGPS logP 5.21 ALOGPS logP 6.2 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 3.92 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 110.14 m3·mol-1 Chemaxon Polarizability 41.06 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9671 Blood Brain Barrier - 0.6506 Caco-2 permeable + 0.5232 P-glycoprotein substrate Substrate 0.5828 P-glycoprotein inhibitor I Non-inhibitor 0.7086 P-glycoprotein inhibitor II Non-inhibitor 0.7239 Renal organic cation transporter Non-inhibitor 0.8379 CYP450 2C9 substrate Non-substrate 0.7963 CYP450 2D6 substrate Non-substrate 0.863 CYP450 3A4 substrate Non-substrate 0.5413 CYP450 1A2 substrate Inhibitor 0.5085 CYP450 2C9 inhibitor Non-inhibitor 0.7712 CYP450 2D6 inhibitor Non-inhibitor 0.8967 CYP450 2C19 inhibitor Non-inhibitor 0.8607 CYP450 3A4 inhibitor Non-inhibitor 0.8914 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8083 Ames test Non AMES toxic 0.7378 Carcinogenicity Non-carcinogens 0.9138 Biodegradation Not ready biodegradable 0.6823 Rat acute toxicity 2.1148 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.983 hERG inhibition (predictor II) Non-inhibitor 0.7582
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05r0-0009000000-d87a00d45d33efc635ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-3009000000-25d08bc87dfe640327db Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kas-1339000000-c47b42ad0d4c61d924f6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-057i-2019000000-56dc0398199b0f2dd5ea Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fs-0594000000-bef5f201ce693012795e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-2198000000-cabff84bfa0038d1284d 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]- 189.63654 predictedDeepCCS 1.0 (2019) [M+H]+ 191.99454 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.80061 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThyroid hormone receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine.
- Gene Name
- THRB
- Uniprot ID
- P10828
- Uniprot Name
- Thyroid hormone receptor beta
- Molecular Weight
- 52787.16 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52