2-tert-butylbenzene-1,4-diol

Identification

Name
2-tert-butylbenzene-1,4-diol
Accession Number
DB07726
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
E-319 / INS NO.319 / INS-319 / NSC-4972
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
Not Available
UNII
C12674942B
CAS number
Not Available
Weight
Average: 166.217
Monoisotopic: 166.099379692
Chemical Formula
C10H14O2
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHemagglutininNot AvailableInfluenza A virus (strain A/Mallard/Astrakhan/244/1982 H14N6)
UHemagglutininNot AvailableInfluenza A virus (strain A/Aichi/2/1968 H3N2)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
Human Metabolome Database
HMDB32062
PubChem Compound
16043
PubChem Substance
99444197
ChemSpider
15235
BindingDB
50065387
ChEBI
78886
ChEMBL
CHEMBL242080
HET
EYK
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
Not Available
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-0fk9-3900000000-b2a502fc1214548205d4

Taxonomy

Description
This compound belongs to the class of chemical entities known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
Kingdom
Chemical entities
Super Class
Organic compounds
Class
Benzenoids
Sub Class
Benzene and substituted derivatives
Direct Parent
Phenylpropanes
Alternative Parents
Hydroquinones / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Phenylpropane / Hydroquinone / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
hydroquinones (CHEBI:78886 )

Targets

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 ...
Gene Name
HA
Uniprot ID
P26137
Uniprot Name
Hemagglutinin
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 ]
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 ...
Gene Name
HA
Uniprot ID
P03437
Uniprot Name
Hemagglutinin
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 September 01, 2017 11:44