IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (1)
Targets (1)

Get DrugBank to go!

The DrugBank app for iOS and Android is coming soon.

Sign up to get early access
Identification
Name2-Chlorophenol
Accession NumberDB03110  (EXPT00108)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIK9KAV4K6BN
CAS numberNot Available
WeightAverage: 128.556
Monoisotopic: 128.002892489
Chemical FormulaC6H5ClO
InChI KeyISPYQTSUDJAMAB-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mitogen-activated protein kinase 14ProteinunknownNot AvailableHumanQ16539 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.8 mg/mLALOGPS
logP2.4ALOGPS
logP2.27ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.84 m3·mol-1ChemAxon
Polarizability11.93 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.9643
Caco-2 permeable+0.8943
P-glycoprotein substrateNon-substrate0.8164
P-glycoprotein inhibitor INon-inhibitor0.9782
P-glycoprotein inhibitor IINon-inhibitor0.9941
Renal organic cation transporterNon-inhibitor0.8694
CYP450 2C9 substrateNon-substrate0.7834
CYP450 2D6 substrateNon-substrate0.832
CYP450 3A4 substrateNon-substrate0.6716
CYP450 1A2 substrateInhibitor0.8447
CYP450 2C9 inhibitorNon-inhibitor0.656
CYP450 2D6 inhibitorNon-inhibitor0.9307
CYP450 2C19 inhibitorInhibitor0.521
CYP450 3A4 inhibitorNon-inhibitor0.8866
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6737
Ames testNon AMES toxic0.9306
CarcinogenicityNon-carcinogens0.7562
BiodegradationNot ready biodegradable0.8276
Rat acute toxicity2.4130 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8043
hERG inhibition (predictor II)Non-inhibitor0.9426
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-01t9-9500000000-f4ad7c462f1461f5237dView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassPhenols
Direct ParentO-chlorophenols
Alternative ParentsChlorobenzenes / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
Substituents2-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 FrameworkAromatic homomonocyclic compounds
External Descriptors2-halophenol, monochlorophenol (CHEBI:47083 ) / a chloroaromatic compound (CPD-10866 )

Targets

Details
1. Mitogen-activated protein kinase 14
Kind
Protein
Organism
Human
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 cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
Gene Name:
MAPK14
Uniprot ID:
Q16539
Molecular Weight:
41292.885 Da
References
  1. 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 ]
  2. 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 June 11, 2017 20:44