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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomybis(4-hydroxyphenyl)methanone
Identification
- Name
- bis(4-hydroxyphenyl)methanone
- Accession Number
- DB07635
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for bis(4-hydroxyphenyl)methanone (DB07635)
- Synonyms
- Not Available
- External IDs
- NSC-2831
- Categories
- Not Available
- UNII
- HZR7D31SBY
- CAS number
- Not Available
- Weight
- Average: 214.2167
Monoisotopic: 214.062994186 - Chemical Formula
- C13H10O3
- InChI Key
- RXNYJUSEXLAVNQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
- IUPAC Name
- 4-(4-hydroxybenzoyl)phenol
- SMILES
- OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism ULanosterol 14-alpha demethylase Not Available Mycobacterium tuberculosis - 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
- PDB Entries
- 2vku
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 0.19 mg/mL ALOGPS logP 2.77 ALOGPS logP 2.83 ChemAxon logS -3 ALOGPS pKa (Strongest Acidic) 7.55 ChemAxon pKa (Strongest Basic) -6.9 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 57.53 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 60.6 m3·mol-1 ChemAxon Polarizability 22.24 Å3 ChemAxon Number of Rings 2 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 + 0.9966 Blood Brain Barrier + 0.555 Caco-2 permeable + 0.9376 P-glycoprotein substrate Non-substrate 0.6692 P-glycoprotein inhibitor I Non-inhibitor 0.9544 P-glycoprotein inhibitor II Non-inhibitor 0.9613 Renal organic cation transporter Non-inhibitor 0.8547 CYP450 2C9 substrate Non-substrate 0.7728 CYP450 2D6 substrate Non-substrate 0.9362 CYP450 3A4 substrate Non-substrate 0.7241 CYP450 1A2 substrate Inhibitor 0.5098 CYP450 2C9 inhibitor Non-inhibitor 0.6985 CYP450 2D6 inhibitor Non-inhibitor 0.963 CYP450 2C19 inhibitor Inhibitor 0.5299 CYP450 3A4 inhibitor Non-inhibitor 0.8104 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5976 Ames test Non AMES toxic 0.9417 Carcinogenicity Non-carcinogens 0.7945 Biodegradation Not ready biodegradable 0.6646 Rat acute toxicity 1.2718 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9488 hERG inhibition (predictor II) Non-inhibitor 0.9279
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzophenones
- Direct Parent
- Benzophenones
- Alternative Parents
- Diphenylmethanes / Aryl-phenylketones / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Benzophenone / Aryl-phenylketone / Diphenylmethane / Aryl ketone / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Ketone / Organic oxygen compound / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- benzophenones (CHEBI:34365)
Targets
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Sterol 14-demethylase activity
- Specific Function
- Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
- Gene Name
- ERG11
- Uniprot ID
- P10614
- Uniprot Name
- Lanosterol 14-alpha demethylase
- Molecular Weight
- 60719.765 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 15:24 / Updated on November 02, 2018 06:36