9-Methyl Uric Acid
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Identification
- Generic Name
- 9-Methyl Uric Acid
- DrugBank Accession Number
- DB03293
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 182.1368
Monoisotopic: 182.043990078 - Chemical Formula
- C6H6N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Xanthines
- Alternative Parents
- 6-oxopurines / Alkaloids and derivatives / Pyrimidones / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 6-oxopurine / Alkaloid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Lactam / N-substituted imidazole show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S4TO803W5P
- CAS number
- Not Available
- InChI Key
- XJEJWDFDVPDMAS-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)
- IUPAC Name
- 9-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
- SMILES
- CN1C(=O)NC2=C1NC(=O)NC2=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001973
- PubChem Compound
- 108714
- PubChem Substance
- 46505742
- ChemSpider
- 97755
- ChEMBL
- CHEMBL34921
- ZINC
- ZINC000002584391
- PDBe Ligand
- MUA
- PDB Entries
- 1r4s / 4cw0 / 4cw3 / 4cw6 / 5ayj / 6rgt
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 3.6 mg/mL ALOGPS logP -1 ALOGPS logP -1.3 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 7.25 Chemaxon pKa (Strongest Basic) -6.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.54 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 50.53 m3·mol-1 Chemaxon Polarizability 15.67 Å3 Chemaxon Number of Rings 2 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 + 0.98 Blood Brain Barrier + 0.9022 Caco-2 permeable - 0.5573 P-glycoprotein substrate Non-substrate 0.5344 P-glycoprotein inhibitor I Non-inhibitor 0.9255 P-glycoprotein inhibitor II Non-inhibitor 0.9874 Renal organic cation transporter Non-inhibitor 0.9222 CYP450 2C9 substrate Non-substrate 0.6866 CYP450 2D6 substrate Non-substrate 0.8659 CYP450 3A4 substrate Non-substrate 0.678 CYP450 1A2 substrate Non-inhibitor 0.8891 CYP450 2C9 inhibitor Non-inhibitor 0.9774 CYP450 2D6 inhibitor Non-inhibitor 0.9484 CYP450 2C19 inhibitor Non-inhibitor 0.9555 CYP450 3A4 inhibitor Non-inhibitor 0.9362 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9925 Ames test Non AMES toxic 0.8681 Carcinogenicity Non-carcinogens 0.9443 Biodegradation Not ready biodegradable 0.5248 Rat acute toxicity 2.2223 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9314 hERG inhibition (predictor II) Non-inhibitor 0.8533
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.6822507 predictedDarkChem Lite v0.1.0 [M-H]- 141.4719507 predictedDarkChem Lite v0.1.0 [M-H]- 126.50432 predictedDeepCCS 1.0 (2019) [M+H]+ 141.8293507 predictedDarkChem Lite v0.1.0 [M+H]+ 141.7841507 predictedDarkChem Lite v0.1.0 [M+H]+ 129.25331 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.5244507 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.9456507 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.19704 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52