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Identification
Name2-Chlorophenol
Accession NumberDB03110  (EXPT00108)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parento-Chlorophenols
Alternative parentsChlorobenzenes; Aryl Chlorides; Enols; Polyamines; Organochlorides
Substituentschlorobenzene; aryl halide; aryl chloride; enol; polyamine; organochloride; organohalogen
Classification descriptionThis compound belongs to the o-chlorophenols.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.656
CYP450 2D6 substrate Non-inhibitor 0.9307
CYP450 2C19 substrate Inhibitor 0.521
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.8ALOGPS
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
Spectra
Spectra1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound7245
PubChem Substance46508177
ChEBI47083
ChEMBL
HET2CH
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mitogen-activated protein kinase 14

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 14 Q16539 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20