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

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

General References

Not Available

External Links

PubChem Compound: 3952261
PubChem Substance: 46507429
ChemSpider: 3173203
ChEMBL: CHEMBL1234479
PharmGKB: PA451991
PDBe Ligand: MSB

PDB Entries

1bm6 / 1eub

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Not Available

Targets

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Details1. Collagenase 3

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General 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 collagen, but has the highest activity with soluble type II collagen. Can also degrade collagen type IV, type XIV and type X. May also function by activating or degrading key regulatory proteins, such as TGFB1 and CCN2. Plays a role in wound healing, tissue remodeling, cartilage degradation, bone development, bone mineralization and ossification. Required for normal embryonic bone development and ossification. Plays a role in the healing of bone fractures via endochondral ossification. Plays a role in wound healing, probably by a mechanism that involves proteolytic activation of TGFB1 and degradation of CCN2. Plays a role in keratinocyte migration during wound healing. May play a role in cell migration and in tumor cell invasion
Specific Function: calcium ion binding
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. [Article]
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. [Article]
Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Details2. Stromelysin-1

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: Metalloproteinase with a rather broad substrate specificity that can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates different molecules including growth factors, plasminogen or other matrix metalloproteinases such as MMP9 (PubMed:11029580, PubMed:1371271). Once released into the extracellular matrix (ECM), the inactive pro-enzyme is activated by the plasmin cascade signaling pathway (PubMed:2383557). Acts also intracellularly (PubMed:22265821). For example, in dopaminergic neurons, gets activated by the serine protease HTRA2 upon stress and plays a pivotal role in DA neuronal degeneration by mediating microglial activation and alpha-synuclein/SNCA cleavage (PubMed:21330369). In addition, plays a role in immune response and possesses antiviral activity against various viruses such as vesicular stomatitis virus, influenza A virus (H1N1) and human herpes virus 1 (PubMed:35940311). Mechanistically, translocates from the cytoplasm into the cell nucleus upon virus infection to influence NF-kappa-B activities (PubMed:35940311)
Specific Function: endopeptidase activity
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. [Article]
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. [Article]
Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22

4-methoxybenzenesulfinate

Overview

Identification

Structure for 4-methoxybenzenesulfinate (DB03033)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References