Jump to section
IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-Chlorophenol
Identification
- Name
- 2-Chlorophenol
- Accession Number
- DB03110 (EXPT00108)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- UNII
- K9KAV4K6BN
- CAS number
- Not Available
- Weight
- Average: 128.556
Monoisotopic: 128.002892489 - Chemical Formula
- C6H5ClO
- InChI Key
- ISPYQTSUDJAMAB-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
- IUPAC Name
- 2-chlorophenol
- SMILES
- OC1=CC=CC=C1Cl
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 Not Available Humans - 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
- Toxicity
- Not Available
- Affected organisms
- 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
References
- General References
- Not Available
- External Links
- KEGG Compound
- C14219
- PubChem Compound
- 7245
- PubChem Substance
- 46508177
- ChemSpider
- 13837686
- BindingDB
- 36301
- ChEBI
- 47083
- ChEMBL
- CHEMBL108877
- HET
- 2CH
- Wikipedia
- 2-Chlorophenol
- PDB Entries
- 1wbo / 4qor
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 14.8 mg/mL ALOGPS logP 2.4 ALOGPS logP 2.27 ChemAxon logS -0.94 ALOGPS pKa (Strongest Acidic) 7.97 ChemAxon pKa (Strongest Basic) -6.7 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 20.23 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 32.84 m3·mol-1 ChemAxon Polarizability 11.93 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9932 Blood Brain Barrier + 0.9643 Caco-2 permeable + 0.8943 P-glycoprotein substrate Non-substrate 0.8164 P-glycoprotein inhibitor I Non-inhibitor 0.9782 P-glycoprotein inhibitor II Non-inhibitor 0.9941 Renal organic cation transporter Non-inhibitor 0.8694 CYP450 2C9 substrate Non-substrate 0.7834 CYP450 2D6 substrate Non-substrate 0.832 CYP450 3A4 substrate Non-substrate 0.6716 CYP450 1A2 substrate Inhibitor 0.8447 CYP450 2C9 inhibitor Non-inhibitor 0.656 CYP450 2D6 inhibitor Non-inhibitor 0.9307 CYP450 2C19 inhibitor Inhibitor 0.521 CYP450 3A4 inhibitor Non-inhibitor 0.8866 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6737 Ames test Non AMES toxic 0.9306 Carcinogenicity Non-carcinogens 0.7562 Biodegradation Not ready biodegradable 0.8276 Rat acute toxicity 2.4130 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8043 hERG inhibition (predictor II) Non-inhibitor 0.9426
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-01t9-9600000000-1d4acee3d22a14a5db15 GC-MS Spectrum - EI-B GC-MS splash10-01t9-9600000000-edc951b535cd8797ecb0 GC-MS Spectrum - EI-B GC-MS splash10-01t9-9600000000-36ba32f2c81fdba5c49c Mass Spectrum (Electron Ionization) MS splash10-01t9-9500000000-f4ad7c462f1461f5237d 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 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Halophenols
- Direct Parent
- O-chlorophenols
- Alternative Parents
- Chlorobenzenes / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 2-chlorophenol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Halobenzene / Chlorobenzene / Monocyclic benzene moiety / Aryl halide / Aryl chloride / Organic oxygen compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- 2-halophenol, monochlorophenol (CHEBI:47083) / a chloroaromatic compound (CPD-10866)
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on December 02, 2019 06:26