Pharmaceutical impurity

Sunitinib Impurity 57

Sunitinib Impurity 57 is listed in the pharmaceutical impurity collection under CAS 2365-44-8. Its represented structure has formula C8H7N3O and a calculated molecular weight of 161.16 g/mol.

2D chemical structure

Chemical identity

Catalog name: Sunitinib Impurity 57
Common name: Sunitinib Impurity 57
Chemical name: 3-diazenyl-1H-indol-2-ol
CAS: 2365-44-8
SMILES: N=Nc1c(O)[nH]c2ccccc12
InChI: InChI=1S/C8H7N3O/c9-11-7-5-3-1-2-4-6(5)10-8(7)12/h1-4,9-10,12H
InChIKey: KWSQYVPIKHBAQV-UHFFFAOYSA-N
Associated API: Sunitinib

Record ID: A5416fe3237d9

Computed properties

C8H7N3O Molecular formula

161.164 g/molMolecular weight

161.0589 DaMonoisotopic exact mass

72.23 Å²Topological polar surface area

2.536 Calculated LogP (Wildman–Crippen)

44.7712 cm³/molMolar refractivity (Wildman–Crippen)

3 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

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	161.164	8.06
Calculated LogP (Wildman–Crippen)	2.536	52.88
Topological polar surface area	72.23	51.43
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	3	81.39
Rotatable bonds (strict)	1	12.12

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C8H7N3O	dimensionless
Molecular weight	161.164	g/mol
Monoisotopic exact mass	161.0589	Da
Topological polar surface area	72.23	Å²
Calculated LogP (Wildman–Crippen)	2.536	dimensionless
Molar refractivity (Wildman–Crippen)	44.7712	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	3	count
Rotatable bonds (strict)	1	count
Heavy atoms	12	count
Heteroatoms	4	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	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	68.3533	Å²
Valence electrons	60	count
Radical electrons	0	count
Bertz complexity	432.7956	index
Balaban J	2.8995	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 Sunitinib Impurity 57

Qualification and safety assessment of Sunitinib Impurity 57

Explore toxicological qualification of Sunitinib Impurity 57 and ICH M7 mutagenic impurity assessment of Sunitinib Impurity 57 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Sunitinib Impurity 57 and acceptable intake and limit justification for Sunitinib Impurity 57. 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 Sunitinib Impurity 57

Explore Altox services and software through the Altox Pharma-Hub.