Metabolite sulfate of deacetyl-thymoxamine
- Name
- sulfate of deacetyl-thymoxamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 319.42
Monoisotopic: 319.145344083 - Chemical Formula
- C14H25NO5S
- InChI Key
- JQXNSQSDEFSJIB-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H25NO5S/c1-10(2)12-7-6-11(3)13(20-21(16,17)18)14(12)19-9-8-15(4)5/h6-7,10,16-18H,8-9H2,1-5H3
- IUPAC Name
- {2-[2-(dimethylamino)ethoxy]-6-methyl-3-(propan-2-yl)phenoxy}-lambda4-sulfanetriol
- SMILES
- CC(C)C1=C(OCCN(C)C)C(OS(O)(O)O)=C(C)C=C1
- Reactions
- Moxisylyte Deacetyl-thymoxamine
- Deacetyl-thymoxamine deacetyl-demethyl-thymoxamine
- deacetyl-demethyl-thymoxamine glucuronide of deacetyl-demethyl-thymoxamine
- deacetyl-demethyl-thymoxamine sulfate of deacetyl-demethyl-thymoxamine
- Deacetyl-thymoxamine glucuronide of deacetyl-thymoxamine
- Deacetyl-thymoxamine sulfate of deacetyl-thymoxamine
- Deacetyl-thymoxamine deacetyl-demethyl-thymoxamine
- Moxisylyte Deacetyl-thymoxamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.86351 predictedDeepCCS 1.0 (2019) [M+H]+ 178.22151 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.31467 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.321 mg/mL ALOGPS logP 2.05 ALOGPS logP 2.64 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 17.57 Chemaxon pKa (Strongest Basic) 8.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.39 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 83.99 m3·mol-1 Chemaxon Polarizability 33.97 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon