4-methoxybenzenesulfinate
Identification
- Name
- 4-methoxybenzenesulfinate
- Accession Number
- DB03033
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-methoxybenzenesulfinate (DB03033)
- Weight
- Average: 171.19
Monoisotopic: 171.012138839 - Chemical Formula
- C7H7O3S
- Synonyms
- 1-methyloxy-4-sulfone-benzene
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UCollagenase 3 Not Available Humans UStromelysin-1 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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
- Classification
- Not classified
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YVZWQPOTHRMEQW-UHFFFAOYSA-M
- InChI
- InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)/p-1
- IUPAC Name
- 4-methoxybenzene-1-sulfinate
- SMILES
- COC1=CC=C(C=C1)S([O-])=O
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 17.9 mg/mL ALOGPS logP 0.63 ALOGPS logP 0.78 ChemAxon logS -1 ALOGPS pKa (Strongest Acidic) 1.65 ChemAxon pKa (Strongest Basic) -4.8 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 49.36 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 42.55 m3·mol-1 ChemAxon Polarizability 16.19 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9957 Blood Brain Barrier + 0.9102 Caco-2 permeable - 0.5136 P-glycoprotein substrate Non-substrate 0.8248 P-glycoprotein inhibitor I Non-inhibitor 0.7818 P-glycoprotein inhibitor II Non-inhibitor 0.9781 Renal organic cation transporter Non-inhibitor 0.8482 CYP450 2C9 substrate Non-substrate 0.6629 CYP450 2D6 substrate Non-substrate 0.7837 CYP450 3A4 substrate Non-substrate 0.6253 CYP450 1A2 substrate Inhibitor 0.7537 CYP450 2C9 inhibitor Inhibitor 0.6793 CYP450 2D6 inhibitor Non-inhibitor 0.9212 CYP450 2C19 inhibitor Inhibitor 0.7185 CYP450 3A4 inhibitor Non-inhibitor 0.9234 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6532 Ames test Non AMES toxic 0.7049 Carcinogenicity Non-carcinogens 0.5232 Biodegradation Ready biodegradable 0.7582 Rat acute toxicity 2.3603 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8789 hERG inhibition (predictor II) Non-inhibitor 0.9066
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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with our fully connected ADMET & drug target dataset.
Accelerate your drug discovery research with our ADMET & drug target dataset
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III co...
- Gene Name
- MMP13
- Uniprot ID
- P45452
- Uniprot Name
- Collagenase 3
- Molecular Weight
- 53819.32 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name
- MMP3
- Uniprot ID
- P08254
- Uniprot Name
- Stromelysin-1
- Molecular Weight
- 53976.84 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52