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Identification
Name2-tert-butylbenzene-1,4-diol
Accession NumberDB07726
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 166.217
Monoisotopic: 166.099379692
Chemical FormulaC10H14O2
InChI KeyInChIKey=BGNXCDMCOKJUMV-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
IUPAC Name
2-tert-butylbenzene-1,4-diol
SMILES
CC(C)(C)C1=CC(O)=CC=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassCumenes
Direct parentCumenes
Alternative parentsHydroquinones; Polyols; Polyamines; Enols
Substituentshydroquinone; phenol derivative; polyol; polyamine; enol
Classification descriptionThis compound belongs to the cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
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 + 0.9939
Blood Brain Barrier + 0.7813
Caco-2 permeable + 0.8959
P-glycoprotein substrate Non-substrate 0.6116
P-glycoprotein inhibitor I Non-inhibitor 0.9294
P-glycoprotein inhibitor II Non-inhibitor 0.9743
Renal organic cation transporter Non-inhibitor 0.9171
CYP450 2C9 substrate Non-substrate 0.7721
CYP450 2D6 substrate Non-substrate 0.5661
CYP450 3A4 substrate Substrate 0.5162
CYP450 1A2 substrate Inhibitor 0.6786
CYP450 2C9 substrate Non-inhibitor 0.8403
CYP450 2D6 substrate Non-inhibitor 0.9232
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.831
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6222
Ames test Non AMES toxic 0.9609
Carcinogenicity Non-carcinogens 0.6888
Biodegradation Not ready biodegradable 0.9522
Rat acute toxicity 1.8796 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9575
hERG inhibition (predictor II) Non-inhibitor 0.9131
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.75e+00 g/lALOGPS
logP2.61ALOGPS
logP2.91ChemAxon
logS-1.8ALOGPS
pKa (strongest acidic)9.94ChemAxon
pKa (strongest basic)-5.4ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area40.46ChemAxon
rotatable bond count1ChemAxon
refractivity48.69ChemAxon
polarizability18.38ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound16043
PubChem Substance99444197
ChemSpider15235
HETEYK
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Hemagglutinin

Kind: protein

Organism: Influenza A virus (strain A/Mallard/Astrakhan/244/1982 H14N6)

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemagglutinin P26137 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Hemagglutinin

Kind: protein

Organism: Influenza A virus (strain A/Aichi/2/1968 H3N2)

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemagglutinin P03437 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on September 15, 2010 15:25 / Updated on September 16, 2013 18:07