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Pharmaceutical impurity

Ezetimibe Impuriry 62

Ezetimibe Impuriry 62 is listed in the pharmaceutical impurity collection under CAS 190448-57-8. Its represented structure has formula C30H29F2NO9 and a calculated molecular weight of 585.56 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Ezetimibe Impuriry 62
Common name
Ezetimibe Impuriry 62
Chemical name
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS
190448-57-8
SMILES
O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
InChIKey
UOFYCFMTERCNEW-ADEYADIWSA-N

Record ID: A43462114beb4

Computed properties

C30H29F2NO9 Molecular formula
585.556 g/molMolecular weight
585.181 DaMonoisotopic exact mass
156.99 ŲTopological polar surface area
2.4537 Calculated LogP (Wildman–Crippen)
142.098 cm³/molMolar refractivity (Wildman–Crippen)
8 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 0 8 16 24 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 weight585.55691.13
Calculated LogP (Wildman–Crippen)2.453751.35
Topological polar surface area156.9990.44
Hydrogen-bond acceptors887.87
Hydrogen-bond donors594.13
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC30H29F2NO9dimensionless
Molecular weight585.556g/mol
Monoisotopic exact mass585.181Da
Topological polar surface area156.99Ų
Calculated LogP (Wildman–Crippen)2.4537dimensionless
Molar refractivity (Wildman–Crippen)142.098cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors5count
Rotatable bonds (strict)9count
Heavy atoms42count
Heteroatoms12count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters8count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area238.5254Ų
Valence electrons222count
Radical electrons0count
Bertz complexity1,403.7868index
Balaban J1.3375index

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 Ezetimibe Impuriry 62

Qualification and safety assessment of Ezetimibe Impuriry 62

Explore toxicological qualification of Ezetimibe Impuriry 62 and ICH M7 mutagenic impurity assessment of Ezetimibe Impuriry 62 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ezetimibe Impuriry 62 and acceptable intake and limit justification for Ezetimibe Impuriry 62. 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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