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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-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
- Synonyms
- Not Available
- External IDs
- E-319 / INS NO.319 / INS-319 / NSC-4972
- 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
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UHemagglutinin Not Available Influenza A virus (strain A/Mallard/Astrakhan/244/1982 H14N6) UHemagglutinin Not Available Influenza 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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0032062
- PubChem Compound
- 16043
- PubChem Substance
- 99444197
- ChemSpider
- 15235
- BindingDB
- 50065387
- ChEBI
- 78886
- ChEMBL
- CHEMBL242080
- HET
- EYK
- PDB Entries
- 3eyk / 3eym
Clinical Trials
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
Property Value Source Water Solubility 2.75 mg/mL ALOGPS logP 2.61 ALOGPS logP 2.91 ChemAxon logS -1.8 ALOGPS pKa (Strongest Acidic) 9.94 ChemAxon pKa (Strongest Basic) -5.4 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 40.46 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 48.69 m3·mol-1 ChemAxon Polarizability 18.38 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - 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 inhibitor Non-inhibitor 0.8403 CYP450 2D6 inhibitor Non-inhibitor 0.9232 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Mass Spectrum (Electron Ionization) MS splash10-0fk9-3900000000-b2a502fc1214548205d4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylpropanes
- 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
- 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
- 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 November 02, 2018 06:37