Metabolite Lumiracoxib metabolite M25 glucuronide (M20)

Name

Lumiracoxib metabolite M25 glucuronide (M20)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 467.829
Monoisotopic: 467.078322501

Chemical Formula

C₂₁H₁₉ClFNO₈

InChI Key

SETAFJOLASRPRK-DAZJWRSOSA-N

InChI

InChI=1S/C21H19ClFNO8/c1-8-2-3-13-9(4-8)5-14(25)24(13)15-11(22)6-10(7-12(15)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-4,6-7,16-19,21,26-28H,5H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[3-chloro-5-fluoro-4-(5-methyl-2-oxo-2,3-dihydro-1H-indol-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1F

Reactions

Lumiracoxib

4'-hydroxylumiracoxib (M23)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05yi-0900800000-66b8b02effe5aa74b15a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-0710900000-925012369ab303fe4d60
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ff0-0004900000-68f022d332a638536f2f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-3262900000-0c7c877bef5b739758a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ql-2309200000-35a3922ac80be59b23ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9270100000-9ea08fc383c6516b0d93

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.41774	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.31314	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.20575	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.305 mg/mL	ALOGPS
logP	1.13	ALOGPS
logP	1.6	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.97	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	136.76 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	106.53 m³·mol^-1	Chemaxon
Polarizability	43.46 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Lumiracoxib metabolite M25 glucuronide (M20)

Structure for Lumiracoxib metabolite M25 glucuronide (M20)

Collision Cross Sections (CCS)