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Pharmaceutical impurity

Olopatadine related compound A

Olopatadine related compound A is listed in the pharmaceutical impurity collection under CAS 1331822-32-2. Its represented structure has formula C21H23NO4 and a calculated molecular weight of 353.42 g/mol.

2D chemical structure

N O O H O O H

Chemical identity

Catalog name
Olopatadine related compound A
Common name
Olopatadine related compound A
Chemical name
2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid
CAS
1331822-32-2
SMILES
CN(C)CCC=C1c2ccccc2COc2ccc(C(O)C(=O)O)cc21
InChI
InChI=1S/C21H23NO4/c1-22(2)11-5-8-17-16-7-4-3-6-15(16)13-26-19-10-9-14(12-18(17)19)20(23)21(24)25/h3-4,6-10,12,20,23H,5,11,13H2,1-2H3,(H,24,25)
InChIKey
WPDCFRNNHUYQGW-UHFFFAOYSA-N
Associated API
Olopatadine

Record ID: A1dc8328d40bc

Computed properties

C21H23NO4 Molecular formula
353.418 g/molMolecular weight
353.1627 DaMonoisotopic exact mass
70 ŲTopological polar surface area
3.0804 Calculated LogP (Wildman–Crippen)
100.0616 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. 1 potential atom stereocenters have unspecified configuration.

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 weight353.41858.82
Calculated LogP (Wildman–Crippen)3.080463.40
Topological polar surface area7049.95
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H23NO4dimensionless
Molecular weight353.418g/mol
Monoisotopic exact mass353.1627Da
Topological polar surface area70Ų
Calculated LogP (Wildman–Crippen)3.0804dimensionless
Molar refractivity (Wildman–Crippen)100.0616cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms26count
Heteroatoms5count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2857fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area152.7009Ų
Valence electrons136count
Radical electrons0count
Bertz complexity841.6548index
Balaban J2.1102index

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 Olopatadine related compound A

Qualification and safety assessment of Olopatadine related compound A

Explore toxicological qualification of Olopatadine related compound A and ICH M7 mutagenic impurity assessment of Olopatadine related compound A for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Olopatadine related compound A and acceptable intake and limit justification for Olopatadine related compound A. 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 Olopatadine related compound A

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