Pharmaceutical impurity

Pitavastatin Impurity 67

Pitavastatin Impurity 67 is listed in the pharmaceutical impurity collection under CAS 3800-06-4. Its represented structure has formula C13H10FNO and a calculated molecular weight of 215.23 g/mol.

2D chemical structure

Chemical identity

Catalog name: Pitavastatin Impurity 67
Common name: Pitavastatin Impurity 67
Chemical name: (2-aminophenyl)-(4-fluorophenyl)methanone
CAS: 3800-06-4
SMILES: Nc1ccccc1C(=O)c1ccc(F)cc1
InChI: InChI=1S/C13H10FNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
InChIKey: FFFXIQFESQNINT-UHFFFAOYSA-N
Associated API: Pitavastatin

Record ID: Af9b6af037ad3

Computed properties

C13H10FNO Molecular formula

215.227 g/molMolecular weight

215.0746 DaMonoisotopic exact mass

43.09 Å²Topological polar surface area

2.6389 Calculated LogP (Wildman–Crippen)

60.6869 cm³/molMolar refractivity (Wildman–Crippen)

2 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	215.227	21.18
Calculated LogP (Wildman–Crippen)	2.6389	54.90
Topological polar surface area	43.09	24.59
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H10FNO	dimensionless
Molecular weight	215.227	g/mol
Monoisotopic exact mass	215.0746	Da
Topological polar surface area	43.09	Å²
Calculated LogP (Wildman–Crippen)	2.6389	dimensionless
Molar refractivity (Wildman–Crippen)	60.6869	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	16	count
Heteroatoms	3	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	92.5204	Å²
Valence electrons	80	count
Radical electrons	0	count
Bertz complexity	519.7107	index
Balaban J	2.3963	index

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 Pitavastatin Impurity 67

Qualification and safety assessment of Pitavastatin Impurity 67

Explore toxicological qualification of Pitavastatin Impurity 67 and ICH M7 mutagenic impurity assessment of Pitavastatin Impurity 67 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pitavastatin Impurity 67 and acceptable intake and limit justification for Pitavastatin Impurity 67. 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.

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