Metabolite Omeprazole sulfone
- Name
- Omeprazole sulfone
- Description
- Not Available
- Structure
-
Structure for Omeprazole sulfone
- Synonyms
- Not Available
- UNII
- 76X040Z74O
- CAS number
- Not Available
- Weight
-
Average: 361.415
Monoisotopic: 361.109626801 - Chemical Formula
- C17H19N3O4S
- InChI Key
- IXEQEYRTSRFZEO-UHFFFAOYSA-N
- InChI
-
InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
- IUPAC Name
-
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
- SMILES
-
COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC1=C(C)C(OC)=C(C)C=N1
- Reactions
- External Links
-
- Human Metabolome Database
- HMDB0014012
- ChemSpider
- 128709
- BindingDB
- 50139805
- ChEBI
- 166518
- ChEMBL
- CHEMBL1344
- ZINC
- ZINC000013559434
- Predicted Properties
-
Property Value Source Water Solubility 0.0798 mg/mL ALOGPS logP 1.8 ALOGPS logP 2.41 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 6.29 Chemaxon pKa (Strongest Basic) 4.47 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 94.17 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 93.14 m3·mol-1 Chemaxon Polarizability 36.58 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon 医学博士DR-like Rule No Chemaxon
