Metabolite O-desmethyl-3-hydroxy-nabumetone
- Name
- O-desmethyl-3-hydroxy-nabumetone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 230.263
Monoisotopic: 230.094294311 - Chemical Formula
- C14H14O3
- InChI Key
- QBALWNKUKFNSQF-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8,14,16-17H,7H2,1H3
- IUPAC Name
- 3-hydroxy-4-(6-hydroxynaphthalen-2-yl)butan-2-one
- SMILES
- CC(=O)C(O)CC1=CC2=C(C=C1)C=C(O)C=C2
- Reactions
- Nabumetone 3-OH-nabumetone
- 3-OH-nabumetone 6-methoxy-2-naphthylacetic acid
- 6-methoxy-2-naphthylacetic acid 6-hydroxy-naphthylacetic acid
- 6-hydroxy-naphthylacetic acid 6-hydroxy-naphthylacetic acid glucuronide
- 6-hydroxy-naphthylacetic acid 6-hydroxy-naphthylacetic acid sulfate
- 6-methoxy-2-naphthylacetic acid 6-methoxy-naphthylacetic acid glucuronide
- 6-methoxy-2-naphthylacetic acid 6-hydroxy-naphthylacetic acid
- 3-OH-nabumetone reduced 3-hydroxy-nabumetone
- reduced 3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- reduced O-desmethyl-3-hydroxy-nabumetone glucuronide reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- reduced 3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- 3-OH-nabumetone O-desmethyl-3-hydroxy-nabumetone
- O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- reduced O-desmethyl-3-hydroxy-nabumetone glucuronide reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- 3-OH-nabumetone 6-methoxy-2-naphthylacetic acid
- Nabumetone 3-OH-nabumetone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.20383 predictedDeepCCS 1.0 (2019) [M+H]+ 154.56183 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.65498 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 58993981
- ChEMBL
- CHEMBL3544691
- Predicted Properties
Property Value Source Water Solubility 0.0601 mg/mL ALOGPS logP 2.06 ALOGPS logP 2.2 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 9.78 Chemaxon pKa (Strongest Basic) -3.5 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 3 Chemaxon Refractivity 65.44 m3·mol-1 Chemaxon Polarizability 24.84 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