Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4,4'-Dihydroxybenzophenone
- DrugBank Accession Number
- DB07635
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4,4'-Dihydroxybenzophenone (DB07635)
- Weight
- Average: 214.2167
Monoisotopic: 214.062994186 - Chemical Formula
- C13H10O3
- Synonyms
- 4,4-Dihydroxybenzophenone
- 4,4'-Dihydroxydiphenyl ketone
- Bis(4-hydroxyphenyl) ketone
- Bis(p-hydroxy)benzophenone
- p,p'-Dihydroxybenzophenone
- External IDs
- NSC-2831
Pharmacology
- Indication
Not Available
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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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl / Diphenylmethane / Hydrocarbon derivative / Ketone / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- benzophenones (CHEBI:34365)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HZR7D31SBY
- CAS number
- 611-99-4
- 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
References
- General References
- Not Available
- External Links
- KEGG Compound
- C14220
- PubChem Compound
- 69150
- PubChem Substance
- 99444106
- ChemSpider
- 62365
- BindingDB
- 25807
- ChEBI
- 34365
- ChEMBL
- CHEMBL194859
- ZINC
- ZINC000000028449
- PDBe Ligand
- DBE
- Wikipedia
- 4,4%27-Dihydroxybenzophenone
- PDB Entries
- 2vku
Clinical Trials
- Clinical Trials
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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 -1 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, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-83045c6ec550e38c9796 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-0970000000-80b93d7ef988ed4b0bad Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3090000000-5388c48a68056a27c2dd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-8900000000-b9e7a44b1888fb5bf326 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-4900000000-2a02185baf20fc8cb3de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-025fe9ac9e3b1a1f15bd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.1503239 predictedDarkChem Lite v0.1.0 [M-H]- 149.97609 predictedDeepCCS 1.0 (2019) [M+H]+ 158.7112239 predictedDarkChem Lite v0.1.0 [M+H]+ 152.37167 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.1089239 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.32187 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Sterol 14alpha-demethylase that plays a critical role in the third module of ergosterol biosynthesis pathway, being ergosterol the major sterol component in fungal membranes that participates in a variety of functions (PubMed:105731, PubMed:369554). The third module or late pathway involves the ergosterol synthesis itself through consecutive reactions that mainly occur in the endoplasmic reticulum (ER) membrane (PubMed:32679672). Starting from lanosterol (lanosta-8,24-dien-3beta-ol), it catalyzes the three-step oxidative removal of the 14alpha-methyl group (C-32) of the sterol in the form of formate, and converts the sterol to 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol, which is critical for ergosterol biosynthesis (PubMed:105731, PubMed:3543000, PubMed:369554). Can demethylate substrates not intrinsic to yeast, such as eburicol (24-methylene-24,25-dihydrolanosterol) at a similar rate to lanosterol, and at a lower rate the 24,25-dihydrolanosterol (DHL) to 4,4-dimethyl-8,14-cholestadien-3beta-ol (PubMed:1872829, PubMed:3543000).
- Specific Function
- heme binding
- 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. [Article]
Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52