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Database / Pharmaceutical impurity

Pharmaceutical impurity

Progesterone Impurity 3

Progesterone Impurity 3 is listed in the pharmaceutical impurity collection under CAS 14510-23-7. Its represented structure has formula C21H30O3 and a calculated molecular weight of 330.47 g/mol.

2D chemical structure

O O H O H H H ( R ) ( R ) ( R ) ( S ) ( S ) ( S )

Chemical identity

Catalog name
Progesterone Impurity 3
Common name
Progesterone Impurity 3
Chemical name
Not available
CAS
14510-23-7
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC(=O)[C@@]2(C)O
InChI
InChI=1S/C21H30O3/c1-19-10-8-14(22)12-13(19)4-5-15-16(19)9-11-20(2)17(15)6-7-18(23)21(20,3)24/h12,15-17,24H,4-11H2,1-3H3/t15-,16-,17+,19+,20+,21-/m1/s1
InChIKey
ICFLNIOJLONJAO-BZYBLJFLSA-N
Associated API
Progesterone

Record ID: A0713391acd61

Computed properties

C21H30O3 Molecular formula
330.468 g/molMolecular weight
330.2195 DaMonoisotopic exact mass
54.37 ŲTopological polar surface area
3.8384 Calculated LogP (Wildman–Crippen)
92.3408 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.

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 8 16 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 weight330.46853.29
Calculated LogP (Wildman–Crippen)3.838476.13
Topological polar surface area54.3735.22
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H30O3dimensionless
Molecular weight330.468g/mol
Monoisotopic exact mass330.2195Da
Topological polar surface area54.37Ų
Calculated LogP (Wildman–Crippen)3.8384dimensionless
Molar refractivity (Wildman–Crippen)92.3408cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)0count
Heavy atoms24count
Heteroatoms3count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.8095fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area144.4424Ų
Valence electrons132count
Radical electrons0count
Bertz complexity630.9951index
Balaban J1.7099index

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 Progesterone Impurity 3

Qualification and safety assessment of Progesterone Impurity 3

Explore toxicological qualification of Progesterone Impurity 3 and ICH M7 mutagenic impurity assessment of Progesterone Impurity 3 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Progesterone Impurity 3 and acceptable intake and limit justification for Progesterone Impurity 3. 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 Progesterone Impurity 3

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