9-Methyl Uric Acid

Identification

Generic Name
9-Methyl Uric Acid
DrugBank Accession Number
DB03293
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 182.1368
Monoisotopic: 182.043990078
Chemical Formula
C6H6N4O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility3.6 mg/mLALOGPS
logP-1ALOGPS
logP-1.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.54 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.53 m3·mol-1ChemAxon
Polarizability15.67 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.98
Blood Brain Barrier+0.9022
Caco-2 permeable-0.5573
P-glycoprotein substrateNon-substrate0.5344
P-glycoprotein inhibitor INon-inhibitor0.9255
P-glycoprotein inhibitor IINon-inhibitor0.9874
Renal organic cation transporterNon-inhibitor0.9222
CYP450 2C9 substrateNon-substrate0.6866
CYP450 2D6 substrateNon-substrate0.8659
CYP450 3A4 substrateNon-substrate0.678
CYP450 1A2 substrateNon-inhibitor0.8891
CYP450 2C9 inhibitorNon-inhibitor0.9774
CYP450 2D6 inhibitorNon-inhibitor0.9484
CYP450 2C19 inhibitorNon-inhibitor0.9555
CYP450 3A4 inhibitorNon-inhibitor0.9362
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9925
Ames testNon AMES toxic0.8681
CarcinogenicityNon-carcinogens0.9443
BiodegradationNot ready biodegradable0.5248
Rat acute toxicity2.2223 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9314
hERG inhibition (predictor II)Non-inhibitor0.8533
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-001i-0900000000-03ab1b745dbb16bf82cf
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-05o0-4900000000-37b0feef423309da3c70
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0gb9-9800000000-967f7da2548d78a94b57
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52