Metabolite glucuronide of deacetyl-thymoxamine
- Name
- glucuronide of deacetyl-thymoxamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 385.457
Monoisotopic: 385.210052342 - Chemical Formula
- C19H31NO7
- InChI Key
- LNFUHPOMPFLCIX-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H31NO7/c1-10(2)12-9-13(11(3)8-14(12)25-7-6-20(4)5)26-19-17(23)15(21)16(22)18(24)27-19/h8-10,15-19,21-24H,6-7H2,1-5H3
- IUPAC Name
- 6-{4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenoxy}oxane-2,3,4,5-tetrol
- SMILES
- CC(C)C1=CC(OC2OC(O)C(O)C(O)C2O)=C(C)C=C1OCCN(C)C
- 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]- 185.78244 predictedDeepCCS 1.0 (2019) [M+H]+ 188.14044 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.09122 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 7.64 mg/mL ALOGPS logP 1.19 ALOGPS logP 1.29 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 11.22 Chemaxon pKa (Strongest Basic) 8.81 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 111.85 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 98.96 m3·mol-1 Chemaxon Polarizability 41.38 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