Metabolite 4-endoxifen Sulfate

Name
4-endoxifen Sulfate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 452.55
Monoisotopic: 452.153717695
Chemical Formula
C25H26NO5S
InChI Key
DHSITAIKYQFMGG-OCOZRVBESA-M
InChI
InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/p-1/b25-24+
IUPAC Name
4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl sulfate
SMILES
CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1)C1=CC=CC=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.43474
predicted
DeepCCS 1.0 (2019)
[M+H]+206.69481
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.19206
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000296 mg/mLALOGPS
logP3.99ALOGPS
logP3.97Chemaxon
logS-6.2ALOGPS
pKa (Strongest Acidic)-2Chemaxon
pKa (Strongest Basic)9.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.69 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity133.99 m3·mol-1Chemaxon
Polarizability48.8 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon