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Pharmaceutical impurity

Edoxaban Impurity 41

Edoxaban Impurity 41 is listed in the pharmaceutical impurity collection under CAS 2081883-50-1. Its represented structure has formula C14H27N3O3 and a calculated molecular weight of 285.39 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Edoxaban Impurity 41
Common name
Edoxaban Impurity 41
Chemical name
tert-butyl N-[(1S,2S,5R)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CAS
2081883-50-1
SMILES
CN(C)C(=O)[C@@H]1CC[C@H](N)[C@@H](NC(=O)OC(C)(C)C)C1
InChI
InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5/h9-11H,6-8,15H2,1-5H3,(H,16,19)/t9-,10+,11+/m1/s1
InChIKey
JCHIBKSSZNWERE-VWYCJHECSA-N
Associated API
Edoxaban

Record ID: A85fcf4e007c5

Computed properties

C14H27N3O3 Molecular formula
285.388 g/molMolecular weight
285.2052 DaMonoisotopic exact mass
84.66 ŲTopological polar surface area
1.0953 Calculated LogP (Wildman–Crippen)
77.1681 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 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 weight285.38839.75
Calculated LogP (Wildman–Crippen)1.095326.75
Topological polar surface area84.6661.66
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H27N3O3dimensionless
Molecular weight285.388g/mol
Monoisotopic exact mass285.2052Da
Topological polar surface area84.66Ų
Calculated LogP (Wildman–Crippen)1.0953dimensionless
Molar refractivity (Wildman–Crippen)77.1681cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms20count
Heteroatoms6count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.8571fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area120.5638Ų
Valence electrons116count
Radical electrons0count
Bertz complexity363.1659index
Balaban J2.5917index

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 Edoxaban Impurity 41

Qualification and safety assessment of Edoxaban Impurity 41

Explore toxicological qualification of Edoxaban Impurity 41 and ICH M7 mutagenic impurity assessment of Edoxaban Impurity 41 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Edoxaban Impurity 41 and acceptable intake and limit justification for Edoxaban Impurity 41. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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.

Discuss an assessment for Edoxaban Impurity 41

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