Metabolite Dehydroxyzyleuton
- Name
- Dehydroxyzyleuton
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- XT4JU9PDN5
- CAS number
- Not Available
- Weight
- Average: 220.291
Monoisotopic: 220.067033706 - Chemical Formula
- C11H12N2OS
- InChI Key
- CKVDCQYUEYONIA-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)
- IUPAC Name
- N-[1-(1-benzothiophen-2-yl)ethyl]carbamimidic acid
- SMILES
- CC(NC(O)=N)C1=CC2=CC=CC=C2S1
- Reactions
- Zileuton Dehydroxyzyleuton
- Dehydroxyzyleuton Dehydroxyzileuton sulfoxide
- Zileuton Dehydroxyzyleuton
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.9890964 predictedDarkChem Lite v0.1.0 [M-H]- 139.40771 predictedDeepCCS 1.0 (2019) [M+H]+ 156.7475964 predictedDarkChem Lite v0.1.0 [M+H]+ 141.76572 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.8465964 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.39389 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013970
- ChemSpider
- 8280407
- ChEBI
- 173632
- ChEMBL
- CHEMBL58196
- Predicted Properties
Property Value Source Water Solubility 0.0195 mg/mL ALOGPS logP 2.28 ALOGPS logP 1.3 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) -0.95 Chemaxon pKa (Strongest Basic) 15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 56.11 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 71.13 m3·mol-1 Chemaxon Polarizability 23.05 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