3-Methylcytosine
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Identification
- Generic Name
- 3-Methylcytosine
- DrugBank Accession Number
- DB04103
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 126.1365
Monoisotopic: 126.066736893 - Chemical Formula
- C5H8N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCap-specific mRNA (nucleoside-2'-O-)-methyltransferase Not Available VACV - 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
- 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 / Hydropyrimidines / Heteroaromatic compounds / Ureas / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Organic cation / Organic nitrogen compound / Organic oxide show 7 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- a small molecule (N3-METHYLCYTOSINE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UPHQQDZIRIHPHU-UHFFFAOYSA-O
- InChI
- InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1
- IUPAC Name
- 6-amino-1-methyl-2-oxo-2,3-dihydropyrimidin-1-ium
- SMILES
- C[N+]1=C(N)C=CNC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4469987
- PubChem Substance
- 46506290
- ChemSpider
- 3668400
- ZINC
- ZINC000100033918
- PDBe Ligand
- 3MC
- PDB Entries
- 3mct
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 11.5 mg/mL ALOGPS logP -1.7 ALOGPS logP -4.3 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 8.52 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.13 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 33.65 m3·mol-1 Chemaxon Polarizability 12.26 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 + 0.6183 Blood Brain Barrier + 0.971 Caco-2 permeable + 0.591 P-glycoprotein substrate Non-substrate 0.7826 P-glycoprotein inhibitor I Non-inhibitor 0.9723 P-glycoprotein inhibitor II Non-inhibitor 0.9768 Renal organic cation transporter Non-inhibitor 0.8994 CYP450 2C9 substrate Non-substrate 0.7332 CYP450 2D6 substrate Non-substrate 0.8562 CYP450 3A4 substrate Non-substrate 0.6481 CYP450 1A2 substrate Non-inhibitor 0.8945 CYP450 2C9 inhibitor Non-inhibitor 0.9232 CYP450 2D6 inhibitor Non-inhibitor 0.9679 CYP450 2C19 inhibitor Non-inhibitor 0.9498 CYP450 3A4 inhibitor Non-inhibitor 0.9864 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9827 Ames test Non AMES toxic 0.5872 Carcinogenicity Non-carcinogens 0.9504 Biodegradation Not ready biodegradable 0.8183 Rat acute toxicity 2.0448 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.905 hERG inhibition (predictor II) Non-inhibitor 0.7065
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)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.47128 predictedDeepCCS 1.0 (2019) [M+H]+ 120.24578 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.80565 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- VACV
- Pharmacological action
- Unknown
- General Function
- Translation elongation factor activity
- Specific Function
- Displays methyltransferase, positive regulation of the poly(A) polymerase and transcription elongation activities. Involved in the modification of both mRNA ends and in intermediate and late gene p...
- Gene Name
- PAPS
- Uniprot ID
- P07617
- Uniprot Name
- Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase
- Molecular Weight
- 38887.65 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52