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Database / Pharmaceutical impurity

Pharmaceutical impurity

Celiprolol impurity I

Celiprolol impurity I is listed in the pharmaceutical impurity collection. Its represented structure has formula C15H22N2O3 and a calculated molecular weight of 278.35 g/mol.

2D chemical structure

O N O O N

Chemical identity

Catalog name
Celiprolol impurity I
Common name
Celiprolol impurity I
Chemical name
Not available
CAS
Not available
SMILES
CCOc1ccc(N(C(C)=O)C(=O)N(CC)CC)cc1
InChI
InChI=1S/C15H22N2O3/c1-5-16(6-2)15(19)17(12(4)18)13-8-10-14(11-9-13)20-7-3/h8-11H,5-7H2,1-4H3
InChIKey
DAPVQXDZDGHIDK-UHFFFAOYSA-N
Associated API
Celiprolol

Record ID: A6f9bfa08c095

Computed properties

C15H22N2O3 Molecular formula
278.352 g/molMolecular weight
278.163 DaMonoisotopic exact mass
49.85 ŲTopological polar surface area
2.9 Calculated LogP (Wildman–Crippen)
79.088 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
0 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 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 weight278.35237.72
Calculated LogP (Wildman–Crippen)2.959.84
Topological polar surface area49.8531.44
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H22N2O3dimensionless
Molecular weight278.352g/mol
Monoisotopic exact mass278.163Da
Topological polar surface area49.85Ų
Calculated LogP (Wildman–Crippen)2.9dimensionless
Molar refractivity (Wildman–Crippen)79.088cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)5count
Heavy atoms20count
Heteroatoms5count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area119.6721Ų
Valence electrons110count
Radical electrons0count
Bertz complexity452.6914index
Balaban J3.0148index

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 Celiprolol impurity I

Qualification and safety assessment of Celiprolol impurity I

Explore toxicological qualification of Celiprolol impurity I and ICH M7 mutagenic impurity assessment of Celiprolol impurity I for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Celiprolol impurity I and acceptable intake and limit justification for Celiprolol impurity I. 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.

Discuss an assessment for Celiprolol impurity I

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