8-Methyl-9-Oxoguanine
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Identification
- Generic Name
- 8-Methyl-9-Oxoguanine
- DrugBank Accession Number
- DB02993
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 166.1374
Monoisotopic: 166.049075456 - Chemical Formula
- C6H6N4O2
- 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 pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidones
- Alternative Parents
- Aminopyrimidines and derivatives / Oxazoles / Heteroaromatic compounds / Lactams / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- oxazolopyrimidine (CHEBI:44033)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NEKSCFHMQPOHBF-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)
- IUPAC Name
- 5-amino-2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
- SMILES
- CC1=NC2=C(O1)N=C(N)NC2=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1il9
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 7.71 mg/mL ALOGPS logP -0.49 ALOGPS logP -0.96 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 9.81 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.51 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.22 m3·mol-1 Chemaxon Polarizability 15.38 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 + 1.0 Blood Brain Barrier + 0.952 Caco-2 permeable - 0.5584 P-glycoprotein substrate Non-substrate 0.6643 P-glycoprotein inhibitor I Non-inhibitor 0.9473 P-glycoprotein inhibitor II Non-inhibitor 0.9886 Renal organic cation transporter Non-inhibitor 0.8936 CYP450 2C9 substrate Non-substrate 0.8359 CYP450 2D6 substrate Non-substrate 0.7916 CYP450 3A4 substrate Non-substrate 0.668 CYP450 1A2 substrate Non-inhibitor 0.5979 CYP450 2C9 inhibitor Non-inhibitor 0.9207 CYP450 2D6 inhibitor Non-inhibitor 0.8927 CYP450 2C19 inhibitor Non-inhibitor 0.8832 CYP450 3A4 inhibitor Non-inhibitor 0.8418 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9801 Ames test Non AMES toxic 0.6436 Carcinogenicity Non-carcinogens 0.9511 Biodegradation Not ready biodegradable 0.9549 Rat acute toxicity 2.1086 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9392 hERG inhibition (predictor II) Non-inhibitor 0.9622
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9600000000-3760111a7d64fcce5dad Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-0b200085e36b8db000e7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-0c911b014d0ba72d6172 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-9e2bdef6bd13ec657688 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-4900000000-84c252f57c442364615a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-ccbcda5b16bebc904c64 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0092-5900000000-7e332f7b1a36bf61c213 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.97818 predictedDeepCCS 1.0 (2019) [M+H]+ 135.64488 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.40802 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52