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Identification
Name2-bromophenol
Accession NumberDB04586
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
2-BromfenolNot AvailableNot Available
BromophenolNot AvailableNot Available
o-bromo-phenolNot AvailableNot Available
o-bromophenolNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number95-56-7
WeightAverage: 173.007
Monoisotopic: 171.952377429
Chemical FormulaC6H5BrO
InChI KeyInChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
IUPAC Name
2-bromophenol
SMILES
OC1=CC=CC=C1Br
Mass Specshow(8.4 KB)
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parento-Bromophenols
Alternative parentsBromobenzenes; Aryl Bromides; Enols; Polyamines; Organobromides
Substituentsbromobenzene; aryl halide; aryl bromide; enol; polyamine; organobromide; organohalogen
Classification descriptionThis compound belongs to the o-bromophenols.
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
ToxicityOral, mouse: LD50 = 652 mg/kg
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 + 0.9903
Blood Brain Barrier + 0.9585
Caco-2 permeable + 0.8828
P-glycoprotein substrate Non-substrate 0.8084
P-glycoprotein inhibitor I Non-inhibitor 0.964
P-glycoprotein inhibitor II Non-inhibitor 0.9892
Renal organic cation transporter Non-inhibitor 0.8667
CYP450 2C9 substrate Non-substrate 0.8179
CYP450 2D6 substrate Non-substrate 0.8231
CYP450 3A4 substrate Non-substrate 0.7125
CYP450 1A2 substrate Inhibitor 0.8452
CYP450 2C9 substrate Inhibitor 0.5
CYP450 2D6 substrate Non-inhibitor 0.9386
CYP450 2C19 substrate Inhibitor 0.5634
CYP450 3A4 substrate Non-inhibitor 0.8567
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6483
Ames test Non AMES toxic 0.9486
Carcinogenicity Non-carcinogens 0.805
Biodegradation Not ready biodegradable 0.8098
Rat acute toxicity 2.5362 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8638
hERG inhibition (predictor II) Non-inhibitor 0.9353
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Stateliquid
Experimental Properties
PropertyValueSource
melting point5.6 °CPhysProp
boiling point194.5 °CPhysProp
logP2.35HANSCH,C ET AL. (1995)
pKa8.45 (at 25 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
water solubility7.60e+00 g/lALOGPS
logP2.52ALOGPS
logP2.44ChemAxon
logS-1.4ALOGPS
pKa (strongest acidic)8.16ChemAxon
pKa (strongest basic)-6.7ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area20.23ChemAxon
rotatable bond count0ChemAxon
refractivity35.66ChemAxon
polarizability13.05ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC14841
PubChem Compound7244
PubChem Substance46504642
HET2BR
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSshow(72.8 KB)
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Thymidylate synthase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Thymidylate synthase P0A884 Details
Comments
Drug created on September 11, 2007 11:48 / Updated on September 16, 2013 17:25