4-methoxybenzenesulfinate

Identification

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Name
4-methoxybenzenesulfinate
Accession Number
DB03033  (EXPT02236)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 1-methyloxy-4-sulfone-benzene
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 171.19
Monoisotopic: 171.012138839
Chemical Formula
C7H7O3S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCollagenase 3Not AvailableHumans
UStromelysin-1Not AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
3952261
PubChem Substance
46507429
ChemSpider
3173203
ChEMBL
CHEMBL1234479
PharmGKB
PA451991
HET
MSB
PDB Entries
1bm6 / 1eub

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility17.9 mg/mLALOGPS
logP0.63ALOGPS
logP0.78ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.65ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.55 m3·mol-1ChemAxon
Polarizability16.19 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.9102
Caco-2 permeable-0.5136
P-glycoprotein substrateNon-substrate0.8248
P-glycoprotein inhibitor INon-inhibitor0.7818
P-glycoprotein inhibitor IINon-inhibitor0.9781
Renal organic cation transporterNon-inhibitor0.8482
CYP450 2C9 substrateNon-substrate0.6629
CYP450 2D6 substrateNon-substrate0.7837
CYP450 3A4 substrateNon-substrate0.6253
CYP450 1A2 substrateInhibitor0.7537
CYP450 2C9 inhibitorInhibitor0.6793
CYP450 2D6 inhibitorNon-inhibitor0.9212
CYP450 2C19 inhibitorInhibitor0.7185
CYP450 3A4 inhibitorNon-inhibitor0.9234
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6532
Ames testNon AMES toxic0.7049
CarcinogenicityNon-carcinogens0.5232
BiodegradationReady biodegradable0.7582
Rat acute toxicity2.3603 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8789
hERG inhibition (predictor II)Non-inhibitor0.9066
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

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
  1. 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]
  2. 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
  1. 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]
  2. 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 07:24 / Updated on January 02, 2020 05:09