Identification
- Generic Name
- 6-Chloro-2-fluoropurine
- DrugBank Accession Number
- DB03520
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-Chloro-2-fluoropurine (DB03520)
- Weight
- Average: 172.548
Monoisotopic: 171.995201996 - Chemical Formula
- C5H2ClFN4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Purines and purine derivatives
- Alternative Parents
- 2-halopyrimidines / Aryl fluorides / Aryl chlorides / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organofluorides / Organochlorides / Hydrocarbon derivatives
- Substituents
- 2-halopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Azole / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 726CLW3V39
- CAS number
- 1651-29-2
- InChI Key
- UNRIYCIDCQDGQE-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
- IUPAC Name
- 6-chloro-2-fluoro-9H-purine
- SMILES
- FC1=NC2=C(N=CN2)C(Cl)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287914
- PubChem Substance
- 46506628
- ChemSpider
- 4450184
- ZINC
- ZINC000006585256
- PDBe Ligand
- CFP
- PDB Entries
- 1jdj
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 8.18 mg/mL ALOGPS logP 1.38 ALOGPS logP 1.15 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 9.07 Chemaxon pKa (Strongest Basic) 0.013 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 38.32 m3·mol-1 Chemaxon Polarizability 13.29 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 + 0.9759 Caco-2 permeable - 0.5488 P-glycoprotein substrate Non-substrate 0.7468 P-glycoprotein inhibitor I Non-inhibitor 0.9344 P-glycoprotein inhibitor II Non-inhibitor 0.9257 Renal organic cation transporter Non-inhibitor 0.7992 CYP450 2C9 substrate Non-substrate 0.8864 CYP450 2D6 substrate Non-substrate 0.8688 CYP450 3A4 substrate Non-substrate 0.7214 CYP450 1A2 substrate Inhibitor 0.771 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.9862 CYP450 2C19 inhibitor Non-inhibitor 0.8839 CYP450 3A4 inhibitor Non-inhibitor 0.7846 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8541 Ames test AMES toxic 0.5149 Carcinogenicity Non-carcinogens 0.9484 Biodegradation Not ready biodegradable 0.9931 Rat acute toxicity 3.8177 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8747 hERG inhibition (predictor II) Non-inhibitor 0.9377
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52