IDPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy
Targets (2)
Targets (2)

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Identification
Name2-tert-butylbenzene-1,4-diol
Accession NumberDB07726
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
CategoriesNot Available
UNIIC12674942B
CAS numberNot Available
WeightAverage: 166.217
Monoisotopic: 166.099379692
Chemical FormulaC10H14O2
InChI KeyBGNXCDMCOKJUMV-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
HemagglutininProteinunknownNot AvailableInfluenza A virus (strain A/Mallard/Astrakhan/244/1982 H14N6)P26137 details
HemagglutininProteinunknownNot AvailableInfluenza A virus (strain A/Aichi/2/1968 H3N2)P03437 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 EntriesNot Available
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 Solubility2.75 mg/mLALOGPS
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 Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.69 m3·mol-1ChemAxon
Polarizability18.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.7813
Caco-2 permeable+0.8959
P-glycoprotein substrateNon-substrate0.6116
P-glycoprotein inhibitor INon-inhibitor0.9294
P-glycoprotein inhibitor IINon-inhibitor0.9743
Renal organic cation transporterNon-inhibitor0.9171
CYP450 2C9 substrateNon-substrate0.7721
CYP450 2D6 substrateNon-substrate0.5661
CYP450 3A4 substrateSubstrate0.5162
CYP450 1A2 substrateInhibitor0.6786
CYP450 2C9 inhibitorNon-inhibitor0.8403
CYP450 2D6 inhibitorNon-inhibitor0.9232
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.831
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6222
Ames testNon AMES toxic0.9609
CarcinogenicityNon-carcinogens0.6888
BiodegradationNot ready biodegradable0.9522
Rat acute toxicity1.8796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9575
hERG inhibition (predictor II)Non-inhibitor0.9131
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)splash10-0fk9-3900000000-b2a502fc1214548205d4View in MoNA
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentPhenylpropanes
Alternative ParentsHydroquinones / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
SubstituentsPhenylpropane / Hydroquinone / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorshydroquinones (CHEBI:78886 )

Targets

Details
1. Hemagglutinin
Kind
Protein
Organism
Influenza A virus (strain A/Mallard/Astrakhan/244/1982 H14N6)
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Binds to sialic acid-containing receptors on the cell surface, bringing about the attachment of the virus particle to the cell. This attachment induces virion internalization of about two third of the virus particles through clathrin-dependent endocytosis and about one third through a clathrin- and caveolin-independent pathway. Plays a major role in the determination of host range restriction a...
Gene Name:
HA
Uniprot ID:
P26137
Molecular Weight:
62590.12 Da
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:10592235 ]
Details
2. Hemagglutinin
Kind
Protein
Organism
Influenza A virus (strain A/Aichi/2/1968 H3N2)
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Binds to sialic acid-containing receptors on the cell surface, bringing about the attachment of the virus particle to the cell. This attachment induces virion internalization of about two third of the virus particles through clathrin-dependent endocytosis and about one third through a clathrin- and caveolin-independent pathway. Plays a major role in the determination of host range restriction a...
Gene Name:
HA
Uniprot ID:
P03437
Molecular Weight:
63415.315 Da
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:10592235 ]
Drug created on September 15, 2010 15:25 / Updated on June 11, 2017 16:57