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Pharmaceutical impurity

Tadalafil Impurity 48

Tadalafil Impurity 48 is listed in the pharmaceutical impurity collection under CAS 171489-03-5. Its represented structure has formula C21H19N3O4 and a calculated molecular weight of 377.40 g/mol.

2D chemical structure

N O N H O O H H N O H ( R ) ( R )

Chemical identity

Catalog name
Tadalafil Impurity 48
Common name
Tadalafil Impurity 48
Chemical name
(2R,8R)-2-(3,4-dihydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS
171489-03-5
SMILES
CN1CC(=O)N2[C@H](c3ccc(O)c(O)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChI
InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1
InChIKey
HZSPPSAESSMSNY-FOIQADDNSA-N
Associated API
Tadalafil

Record ID: Ade6d9ea8b41a

Computed properties

C21H19N3O4 Molecular formula
377.4 g/molMolecular weight
377.1376 DaMonoisotopic exact mass
96.87 ŲTopological polar surface area
1.8938 Calculated LogP (Wildman–Crippen)
101.8883 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
3 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight377.464.22
Calculated LogP (Wildman–Crippen)1.893840.60
Topological polar surface area96.8770.18
Hydrogen-bond acceptors450.68
Hydrogen-bond donors381.39
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H19N3O4dimensionless
Molecular weight377.4g/mol
Monoisotopic exact mass377.1376Da
Topological polar surface area96.87Ų
Calculated LogP (Wildman–Crippen)1.8938dimensionless
Molar refractivity (Wildman–Crippen)101.8883cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors3count
Rotatable bonds (strict)1count
Heavy atoms28count
Heteroatoms7count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2381fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area160.3534Ų
Valence electrons142count
Radical electrons0count
Bertz complexity1,135.8812index
Balaban J1.7722index

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 Tadalafil Impurity 48

Qualification and safety assessment of Tadalafil Impurity 48

Explore toxicological qualification of Tadalafil Impurity 48 and ICH M7 mutagenic impurity assessment of Tadalafil Impurity 48 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tadalafil Impurity 48 and acceptable intake and limit justification for Tadalafil Impurity 48. 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 Tadalafil Impurity 48

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