Metabolite Arbidol M1 metabolite
- Name
- Arbidol M1 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 385.258
Monoisotopic: 384.06847 - Chemical Formula
- C16H21BrN2O4
- InChI Key
- MBSIGBGFHQRHLC-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H21BrN2O4/c1-5-23-16(22)14-12(8-20)19(4)11-6-10(17)15(21)9(13(11)14)7-18(2)3/h6,20-21H,5,7-8H2,1-4H3
- IUPAC Name
- ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methyl-1H-indole-3-carboxylate
- SMILES
- CCOC(=O)C1=C(CO)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12
- Reactions
- Umifenovir Arbidol M1 metabolite
- Arbidol M1 metabolite Arbidol M4 metabolite
- Arbidol M1 metabolite Arbidol M13-1 metabolite
- Arbidol M1 metabolite Arbidol M13-2 metabolite
- Umifenovir Arbidol M1 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.64378 predictedDeepCCS 1.0 (2019) [M+H]+ 186.00179 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.00734 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.558 mg/mL ALOGPS logP 2.25 ALOGPS logP 0.89 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 6.01 Chemaxon pKa (Strongest Basic) 9.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.93 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 93.65 m3·mol-1 Chemaxon Polarizability 36.68 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