Metabolite Dapagliflozin BMS-511926, M8 metabolite

Name

Dapagliflozin BMS-511926, M8 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

00K1K06ADY

CAS number

Not Available

Weight

Average: 380.82
Monoisotopic: 380.1026661

Chemical Formula

C₁₉H₂₁ClO₆

InChI Key

ODQAIMBPQWETBE-FQBWVUSXSA-N

InChI

InChI=1S/C19H21ClO6/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1

IUPAC Name

(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC(CC2=CC=C(O)C=C2)=C(Cl)C=C1

Reactions

Dapagliflozin

Dapagliflozin BMS-511926, M8 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-c6bebcc5abe603fddcf4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03ea-0189000000-d639153f97822fa519a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-5179000000-b7f1ecd286d48998f108
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9021000000-10b45d8193777a5295df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0695000000-1274bcb21a258391d409
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9020000000-15dcb401ebee9346032b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.16231	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.55788	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.47041	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 24709065
BindingDB: 50265176
ChEMBL: CHEMBL497971

Predicted Properties

Property	Value	Source
Water Solubility	0.326 mg/mL	ALOGPS
logP	1.17	ALOGPS
logP	1.61	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.11	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	110.38 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	95.7 m³·mol^-1	Chemaxon
Polarizability	38.49 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Dapagliflozin BMS-511926, M8 metabolite

Structure for Dapagliflozin BMS-511926, M8 metabolite

Collision Cross Sections (CCS)