Metabolite Ertugliflozin M1b metabolite

Name
Ertugliflozin M1b metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
5U4GBN5SYC
CAS number
Not Available
Weight
Average: 452.88
Monoisotopic: 452.1237955
Chemical Formula
C22H25ClO8
InChI Key
XLJINMDXOSTAIJ-BPIQYHPVSA-N
InChI
InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
IUPAC Name
(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(S)-(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES
CCOC1=CC=C(C=C1)[C@H](O)C1=CC(=CC=C1Cl)[C@]12OC[C@](CO)(O1)[C@@H](O)[C@H](O)[C@H]2O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-95036d162139a5e239d9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zgi-0001900000-e016eb2466893c1f6de4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zg0-0002900000-a1eb82813a405511223c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0knc-1004900000-6551758ec17f286d63ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fi0-1209700000-395b7c506066ea774e43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-5224900000-c5ed15579f2b9b718215
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.43428
predicted
DeepCCS 1.0 (2019)
[M+H]+195.56389
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.32411
predicted
DeepCCS 1.0 (2019)
ChEMBL
CHEMBL4525782
ZINC
ZINC000117045467
Predicted Properties
PropertyValueSource
Water Solubility0.294 mg/mLALOGPS
logP1.63ALOGPS
logP1.24Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.96Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area128.84 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity110.43 m3·mol-1Chemaxon
Polarizability45.47 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon