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Pharmaceutical impurity

Prednisolone Impurity I

Prednisolone Impurity I is listed in the pharmaceutical impurity collection under CAS 13479-38-4. Its represented structure has formula C21H28O4 and a calculated molecular weight of 344.45 g/mol.

2D chemical structure

O H O O O H

Chemical identity

Catalog name
Prednisolone Impurity I
Common name
Prednisolone Impurity I
Chemical name
Not available
CAS
13479-38-4
SMILES
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12
InChI
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h7-9,14-17,19,22,24H,3-6,10-11H2,1-2H3
InChIKey
ZFQSDPPADTWKDI-UHFFFAOYSA-N
Associated API
prednisolone | Prednisolone

Record ID: A30f47d005cd2

Computed properties

C21H28O4 Molecular formula
344.451 g/molMolecular weight
344.1988 DaMonoisotopic exact mass
74.6 ŲTopological polar surface area
2.4427 Calculated LogP (Wildman–Crippen)
93.5886 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. 7 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 6 12 18 24 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 weight344.45156.77
Calculated LogP (Wildman–Crippen)2.442751.15
Topological polar surface area74.653.59
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H28O4dimensionless
Molecular weight344.451g/mol
Monoisotopic exact mass344.1988Da
Topological polar surface area74.6Ų
Calculated LogP (Wildman–Crippen)2.4427dimensionless
Molar refractivity (Wildman–Crippen)93.5886cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms25count
Heteroatoms4count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7143fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters7count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area148.5471Ų
Valence electrons136count
Radical electrons0count
Bertz complexity677.3835index
Balaban J1.7127index

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 Prednisolone Impurity I

Qualification and safety assessment of Prednisolone Impurity I

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

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

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