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Pharmaceutical impurity

Celecoxib metabolite M1

Celecoxib metabolite M1 is listed in the pharmaceutical impurity collection under CAS 264236-79-5. Its represented structure has formula C23H20F3N3O10S and a calculated molecular weight of 587.49 g/mol.

2D chemical structure

N H 2 S O O N N F F F O O O O H O O H O H H O ( S ) ( S ) ( S ) ( S ) ( R )

Chemical identity

Catalog name
Celecoxib metabolite M1
Common name
Celecoxib metabolite M1
Chemical name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]oxyoxane-2-carboxylic acid
CAS
264236-79-5
SMILES
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChI
InChI=1S/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22-/m0/s1
InChIKey
ZSTBSABHKHAHNU-QUXXCFOZSA-N

Record ID: Aeadff00f83cc

Computed properties

C23H20F3N3O10S Molecular formula
587.485 g/molMolecular weight
587.0821 DaMonoisotopic exact mass
211.5 ŲTopological polar surface area
0.2545 Calculated LogP (Wildman–Crippen)
125.1079 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
5 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O S 0 5 10 15 20 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight587.48591.29
Calculated LogP (Wildman–Crippen)0.254516.28
Topological polar surface area211.596.07
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors594.13
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H20F3N3O10Sdimensionless
Molecular weight587.485g/mol
Monoisotopic exact mass587.0821Da
Topological polar surface area211.5Ų
Calculated LogP (Wildman–Crippen)0.2545dimensionless
Molar refractivity (Wildman–Crippen)125.1079cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors5count
Rotatable bonds (strict)6count
Heavy atoms40count
Heteroatoms17count
Rings4count
Aromatic rings3count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2609fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area222.3909Ų
Valence electrons214count
Radical electrons0count
Bertz complexity1,524.9112index
Balaban J1.6132index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Celecoxib metabolite M1

Qualification and safety assessment of Celecoxib metabolite M1

Explore toxicological qualification of Celecoxib metabolite M1 and ICH M7 mutagenic impurity assessment of Celecoxib metabolite M1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Celecoxib metabolite M1 and acceptable intake and limit justification for Celecoxib metabolite M1. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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