Metabolite 2-hydroxyflutamide
- Name
- 2-hydroxyflutamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 31D90UKP5Y
- CAS number
- Not Available
- Weight
- Average: 292.2112
Monoisotopic: 292.067091465 - Chemical Formula
- C11H11F3N2O4
- InChI Key
- YPQLFJODEKMJEF-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
- IUPAC Name
- 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanimidic acid
- SMILES
- CC(C)(O)C(O)=NC1=CC(=C(C=C1)N(=O)=O)C(F)(F)F
- Reactions
- Flutamide 2-hydroxyflutamide
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9050000000-f84e588ae9034a41b2dc - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.5296707 predictedDarkChem Lite v0.1.0 [M-H]- 163.8509707 predictedDarkChem Lite v0.1.0 [M-H]- 160.5529 predictedDeepCCS 1.0 (2019) [M+H]+ 164.3600707 predictedDarkChem Lite v0.1.0 [M+H]+ 163.9718707 predictedDarkChem Lite v0.1.0 [M+H]+ 162.9109 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.6316707 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.9697707 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.81557 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060949
- KEGG Compound
- C14204
- ChemSpider
- 82752
- BindingDB
- 35909
- ChEMBL
- CHEMBL491
- ZINC
- ZINC000004655055
- PDBe Ligand
- HFT
- Wikipedia
- Hydroxyflutamide
- Predicted Properties
Property Value Source Water Solubility 0.00556 mg/mL ALOGPS logP 1.91 ALOGPS logP 2.94 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 2.22 Chemaxon pKa (Strongest Basic) 0.048 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.64 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 65.88 m3·mol-1 Chemaxon Polarizability 24.07 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