Metabolite Rofecoxib-threo-3,4-dihydrohydroxy acid
- Name
- Rofecoxib-threo-3,4-dihydrohydroxy acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- N7Q5T51WVF
- CAS number
- 326604-36-8
- Weight
- Average: 334.39
Monoisotopic: 334.087494854 - Chemical Formula
- C17H18O5S
- InChI Key
- BBBDYOCLJIKLKC-HZPDHXFCSA-N
- InChI
- InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)/t15-,16-/m1/s1
- IUPAC Name
- (2S,3S)-4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid
- SMILES
- CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CO)[C@H](C(O)=O)C1=CC=CC=C1
- Reactions
- Rofecoxib Rofecoxib-threo-3,4-dihydrohydroxy acid
- Rofecoxib-threo-3,4-dihydrohydroxy acid trans-Dihydrorofecoxib
- Rofecoxib Dihydro-5-hydroxyrofecoxib
- Dihydro-5-hydroxyrofecoxib Rofecoxib-threo-3,4-dihydrohydroxy acid
- Rofecoxib Rofecoxib-threo-3,4-dihydrohydroxy acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.44475 predictedDeepCCS 1.0 (2019) [M+H]+ 173.80275 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.26636 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23179259
- BindingDB
- 50094989
- ChEMBL
- CHEMBL313048
- ZINC
- ZINC000026579308
- Predicted Properties
Property Value Source Water Solubility 0.105 mg/mL ALOGPS logP 1.45 ALOGPS logP 1.5 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.68 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 87.04 m3·mol-1 Chemaxon Polarizability 33.62 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