Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Naproxen Related Compound K

Naproxen Related Compound K is listed in the pharmaceutical impurity collection under CAS 77301-42-9. Its represented structure has formula C13H14O2 and a calculated molecular weight of 202.25 g/mol.

2D chemical structure

O H O

Chemical identity

Catalog name
Naproxen Related Compound K
Common name
Naproxen Related Compound K
Chemical name
Not available
CAS
77301-42-9
SMILES
COc1ccc2cc(C(C)O)ccc2c1
InChI
InChI=1S/C13H14O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-9,14H,1-2H3
InChIKey
OUVJWFRUESFCCY-UHFFFAOYSA-N
Associated API
naproxen | Naproxen

Record ID: Ac534f14078cd

Computed properties

C13H14O2 Molecular formula
202.253 g/molMolecular weight
202.0994 DaMonoisotopic exact mass
29.46 ŲTopological polar surface area
2.9017 Calculated LogP (Wildman–Crippen)
61.1338 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 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 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 3 6 9 12 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 weight202.25318.02
Calculated LogP (Wildman–Crippen)2.901759.86
Topological polar surface area29.4613.08
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H14O2dimensionless
Molecular weight202.253g/mol
Monoisotopic exact mass202.0994Da
Topological polar surface area29.46Ų
Calculated LogP (Wildman–Crippen)2.9017dimensionless
Molar refractivity (Wildman–Crippen)61.1338cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms15count
Heteroatoms2count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2308fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area89.1157Ų
Valence electrons78count
Radical electrons0count
Bertz complexity474.9197index
Balaban J2.5453index

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 Naproxen Related Compound K

Qualification and safety assessment of Naproxen Related Compound K

Explore toxicological qualification of Naproxen Related Compound K and ICH M7 mutagenic impurity assessment of Naproxen Related Compound K for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Naproxen Related Compound K and acceptable intake and limit justification for Naproxen Related Compound K. 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 Naproxen Related Compound K

Explore Altox services and software through the Altox Pharma-Hub.