Metabolite S-Nirvanol
- Name
- S-Nirvanol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- O271Z1Q5G9
- CAS number
- Not Available
- Weight
- Average: 204.2252
Monoisotopic: 204.089877638 - Chemical Formula
- C11H12N2O2
- InChI Key
- UDTWZFJEMMUFLC-NSHDSACASA-N
- InChI
- InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)/t11-/m0/s1
- IUPAC Name
- (4S)-4-ethyl-4-phenyl-4H-imidazole-2,5-diol
- SMILES
- CC[C@]1(N=C(O)N=C1O)C1=CC=CC=C1
- Reactions
- Mephenytoin S-Nirvanol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.9519227 predictedDarkChem Lite v0.1.0 [M-H]- 143.18074 predictedDeepCCS 1.0 (2019) [M+H]+ 150.6109227 predictedDarkChem Lite v0.1.0 [M+H]+ 145.5763 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.7163227 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.48882 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060967
- ChemSpider
- 5022931
- ChEBI
- 174015
- ChEMBL
- CHEMBL1723471
- ZINC
- ZINC000011536302
- Predicted Properties
Property Value Source Water Solubility 0.271 mg/mL ALOGPS logP 1.3 ALOGPS logP 2.69 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 2.81 Chemaxon pKa (Strongest Basic) -0.23 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 65.18 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 55.68 m3·mol-1 Chemaxon Polarizability 20.9 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