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Pharmaceutical impurity

Pregabalin impurity D

Pregabalin impurity D is listed in the pharmaceutical impurity collection under CAS 4118-51-8. Its represented structure has formula C11H14O3 and a calculated molecular weight of 194.23 g/mol.

2D chemical structure

O O O H

Chemical identity

Catalog name
Pregabalin impurity D
Common name
Pregabalin impurity D
Chemical name
Not available
CAS
4118-51-8
SMILES
CC(C)OC(=O)C(O)c1ccccc1
InChI
InChI=1S/C11H14O3/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3
InChIKey
SCJJMBMUZTUIJU-UHFFFAOYSA-N
Associated API
pregabalin | Pregabalin

Record ID: A7c20e40ae22d

Computed properties

C11H14O3 Molecular formula
194.23 g/molMolecular weight
194.0943 DaMonoisotopic exact mass
46.53 ŲTopological polar surface area
1.6716 Calculated LogP (Wildman–Crippen)
52.6298 cm³/molMolar refractivity (Wildman–Crippen)
3 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 3 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 weight194.2316.12
Calculated LogP (Wildman–Crippen)1.671636.49
Topological polar surface area46.5328.31
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H14O3dimensionless
Molecular weight194.23g/mol
Monoisotopic exact mass194.0943Da
Topological polar surface area46.53Ų
Calculated LogP (Wildman–Crippen)1.6716dimensionless
Molar refractivity (Wildman–Crippen)52.6298cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms14count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3636fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area83.3254Ų
Valence electrons76count
Radical electrons0count
Bertz complexity292.6608index
Balaban J2.6614index

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 Pregabalin impurity D

Qualification and safety assessment of Pregabalin impurity D

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

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

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