Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers)

Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers) is listed in the pharmaceutical impurity collection. Its represented structure has formula C48H48Cl2N2O14 and a calculated molecular weight of 947.82 g/mol.

2D chemical structure

O O O O O H O N O C l O O O O O O H N O C l

Chemical identity

Catalog name
Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers)
Common name
Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers)
Chemical name
[2-(1-hydroxypropan-2-yloxy)-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;[2-(2-hydroxypropoxy)-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CAS
Not available
SMILES
COc1ccc2c(c1)c(CC(=O)OCC(=O)OC(C)CO)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)OCC(=O)OCC(C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/2C24H24ClNO7/c1-14(27)12-32-23(29)13-33-22(28)11-19-15(2)26(21-9-8-18(31-3)10-20(19)21)24(30)16-4-6-17(25)7-5-16;1-14(12-27)33-23(29)13-32-22(28)11-19-15(2)26(21-9-8-18(31-3)10-20(19)21)24(30)16-4-6-17(25)7-5-16/h2*4-10,14,27H,11-13H2,1-3H3
InChIKey
ZHGNHIDEZWIAIQ-UHFFFAOYSA-N

Record ID: A34caca93391b

Computed properties

C48H48Cl2N2O14 Molecular formula
947.818 g/molMolecular weight
946.2483 DaMonoisotopic exact mass
208.12 ŲTopological polar surface area
6.6198 Calculated LogP (Wildman–Crippen)
243.4206 cm³/molMolar refractivity (Wildman–Crippen)
14 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. The SMILES contains 2 disconnected components. Calculations retain all represented components. 2 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 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 15 30 45 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 weight947.81898.47
Calculated LogP (Wildman–Crippen)6.619896.48
Topological polar surface area208.1295.87
Hydrogen-bond acceptors1497.42
Hydrogen-bond donors264.87
Rotatable bonds (strict)1697.34

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC48H48Cl2N2O14dimensionless
Molecular weight947.818g/mol
Monoisotopic exact mass946.2483Da
Topological polar surface area208.12Ų
Calculated LogP (Wildman–Crippen)6.6198dimensionless
Molar refractivity (Wildman–Crippen)243.4206cm³/mol
Hydrogen-bond acceptors14count
Hydrogen-bond donors2count
Rotatable bonds (strict)16count
Heavy atoms66count
Heteroatoms18count
Rings6count
Aromatic rings6count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles4count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2917fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area388.9544Ų
Valence electrons348count
Radical electrons0count
Bertz complexity2,740.4721index
Balaban J0index

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 Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers)

Qualification and safety assessment of Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers)

Explore toxicological qualification of Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers) and ICH M7 mutagenic impurity assessment of Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers) and acceptable intake and limit justification for Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers). 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 Acemetacin 1,2-Propylene Glycol Esters (Mixture of Isomers)

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