1-Methylcytosine
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Identification
- Generic Name
- 1-Methylcytosine
- DrugBank Accession Number
- DB04314
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 125.1286
Monoisotopic: 125.058911861 - Chemical Formula
- C5H7N3O
- Synonyms
- N-Methylcytosine
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 / Imidolactams / Hydropyrimidines / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Imidolactam / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminopyrimidine, pyrimidone (CHEBI:39624)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1J54NE82RV
- CAS number
- 1122-47-0
- InChI Key
- HWPZZUQOWRWFDB-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)
- IUPAC Name
- 4-amino-1-methyl-1,2-dihydropyrimidin-2-one
- SMILES
- CN1C=CC(N)=NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 79143
- PubChem Substance
- 46506437
- ChemSpider
- 71474
- ChEBI
- 39624
- ChEMBL
- CHEMBL500883
- ZINC
- ZINC000000966672
- PDBe Ligand
- 1MC
- Wikipedia
- 1-Methylcytosine
- PDB Entries
- 1bky
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 29.1 mg/mL ALOGPS logP -1.4 ALOGPS logP -1 Chemaxon logS -0.63 ALOGPS pKa (Strongest Acidic) 19.22 Chemaxon pKa (Strongest Basic) 4.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 32.85 m3·mol-1 Chemaxon Polarizability 12.02 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 + 0.985 Blood Brain Barrier + 0.9917 Caco-2 permeable + 0.7174 P-glycoprotein substrate Non-substrate 0.8327 P-glycoprotein inhibitor I Non-inhibitor 0.963 P-glycoprotein inhibitor II Non-inhibitor 0.9878 Renal organic cation transporter Non-inhibitor 0.8713 CYP450 2C9 substrate Non-substrate 0.7336 CYP450 2D6 substrate Non-substrate 0.8505 CYP450 3A4 substrate Non-substrate 0.6273 CYP450 1A2 substrate Non-inhibitor 0.8623 CYP450 2C9 inhibitor Non-inhibitor 0.9247 CYP450 2D6 inhibitor Non-inhibitor 0.9748 CYP450 2C19 inhibitor Non-inhibitor 0.9646 CYP450 3A4 inhibitor Non-inhibitor 0.985 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9833 Ames test Non AMES toxic 0.6532 Carcinogenicity Non-carcinogens 0.9549 Biodegradation Not ready biodegradable 0.918 Rat acute toxicity 2.0618 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9005 hERG inhibition (predictor II) Non-inhibitor 0.8759
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9700000000-09420db81d0679c9995b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-2900000000-219d549a740d9d644743 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0089-9400000000-74c62587ff4cd8be18c4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0536-9000000000-abd94ac6bf2c39d69a69 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-9000000000-a5f060756217337c7fbc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-8a5bf53aaf572490fa74 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-ed1293c9a8b6b61a5f22 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]- 121.8845834 predictedDarkChem Lite v0.1.0 [M-H]- 117.51366 predictedDeepCCS 1.0 (2019) [M+H]+ 122.9846834 predictedDarkChem Lite v0.1.0 [M+H]+ 120.37792 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.0807834 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.93788 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