Identification
- Generic Name
- Dioxo(sulfanyl)molybdenum
- DrugBank Accession Number
- DB03328
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dioxo(sulfanyl)molybdenum (DB03328)
- Weight
- Average: 161.01
Monoisotopic: 162.875132812 - Chemical Formula
- HMoO2S
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UXanthine dehydrogenase/oxidase 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.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 inorganic compounds known as transition metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal.
- Kingdom
- Inorganic compounds
- Super Class
- Mixed metal/non-metal compounds
- Class
- Transition metal organides
- Sub Class
- Transition metal oxides
- Direct Parent
- Transition metal oxides
- Alternative Parents
- Inorganic sulfides / Inorganic salts / Inorganic oxides
- Substituents
- Inorganic oxide / Inorganic salt / Inorganic sulfide / Transition metal oxide
- Molecular Framework
- Not Available
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BDSRWPHSAKXXRG-UHFFFAOYSA-M
- InChI
- InChI=1S/Mo.2O.H2S/h;;;1H2/q+1;;;/p-1
- IUPAC Name
- molybdenumoylthiol
- SMILES
- S[Mo](=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1fiq / 1fo4 / 1jro / 1jrp / 1n5x / 1v97 / 1vdv / 3am9 / 3amz / 3b9j … show 24 more
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 logP -0.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 9.44 m3·mol-1 Chemaxon Polarizability 7.48 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9855 Blood Brain Barrier + 0.9818 Caco-2 permeable - 0.5528 P-glycoprotein substrate Non-substrate 0.9293 P-glycoprotein inhibitor I Non-inhibitor 0.9426 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9461 CYP450 2C9 substrate Non-substrate 0.8055 CYP450 2D6 substrate Non-substrate 0.8383 CYP450 3A4 substrate Non-substrate 0.7745 CYP450 1A2 substrate Non-inhibitor 0.7907 CYP450 2C9 inhibitor Non-inhibitor 0.7517 CYP450 2D6 inhibitor Non-inhibitor 0.9141 CYP450 2C19 inhibitor Non-inhibitor 0.82 CYP450 3A4 inhibitor Non-inhibitor 0.9691 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8753 Ames test Non AMES toxic 0.6984 Carcinogenicity Carcinogens 0.6246 Biodegradation Ready biodegradable 0.7654 Rat acute toxicity 3.1937 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7626 hERG inhibition (predictor II) Non-inhibitor 0.965
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Xanthine oxidase activity
- Specific Function
- Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Ha...
- Gene Name
- XDH
- Uniprot ID
- P47989
- Uniprot Name
- Xanthine dehydrogenase/oxidase
- Molecular Weight
- 146422.99 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52