Metabolite Arbidol M10 metabolite

Name
Arbidol M10 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 556.47
Monoisotopic: 555.026465
Chemical Formula
C22H24BrN2O6S2
InChI Key
NCNQOOQPJLNFPQ-UHFFFAOYSA-M
InChI
InChI=1S/C22H25BrN2O6S2/c1-5-30-22(26)20-18(13-32-14-9-7-6-8-10-14)25(4)17-11-16(23)21(31-33(27,28)29)15(19(17)20)12-24(2)3/h6-11H,5,12-13H2,1-4H3,(H,27,28,29)/p-1
IUPAC Name
6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate
SMILES
CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=CC(Br)=C(OS([O-])(=O)=O)C(CN(C)C)=C12
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.87578
predicted
DeepCCS 1.0 (2019)
[M+H]+205.1392
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.79799
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0139 mg/mLALOGPS
logP3.82ALOGPS
logP3.12Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-2.2Chemaxon
pKa (Strongest Basic)8.15Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area100.9 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity133.28 m3·mol-1Chemaxon
Polarizability52.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon