Pharmaceutical impurity

Gimeracil impurity 1

Gimeracil impurity 1 is listed in the pharmaceutical impurity collection under CAS 149143-68-0. Its represented structure has formula C6H3ClN2O2 and a calculated molecular weight of 170.56 g/mol.

2D chemical structure

Chemical identity

Catalog name: Gimeracil impurity 1
Common name: Gimeracil impurity 1
Chemical name: 5-chloro-4-hydroxy-2-oxo-1H-pyridine-3-carbonitrile
CAS: 149143-68-0
SMILES: N#Cc1c(O)c(Cl)c[nH]c1=O
InChI: InChI=1S/C6H3ClN2O2/c7-4-2-9-6(11)3(1-8)5(4)10/h2H,(H2,9,10,11)
InChIKey: YEJKRSYPWZWFER-UHFFFAOYSA-N
Associated API: Gimeracil

Record ID: Aaee98b702867

Computed properties

C6H3ClN2O2 Molecular formula

170.555 g/molMolecular weight

169.9883 DaMonoisotopic exact mass

76.88 Å²Topological polar surface area

0.6056 Calculated LogP (Wildman–Crippen)

38.4525 cm³/molMolar refractivity (Wildman–Crippen)

3 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.

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	170.555	10.30
Calculated LogP (Wildman–Crippen)	0.6056	19.97
Topological polar surface area	76.88	55.69
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C6H3ClN2O2	dimensionless
Molecular weight	170.555	g/mol
Monoisotopic exact mass	169.9883	Da
Topological polar surface area	76.88	Å²
Calculated LogP (Wildman–Crippen)	0.6056	dimensionless
Molar refractivity (Wildman–Crippen)	38.4525	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	0	count
Heavy atoms	11	count
Heteroatoms	5	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	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	66.6676	Å²
Valence electrons	56	count
Radical electrons	0	count
Bertz complexity	377.1492	index
Balaban J	3.5745	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 Gimeracil impurity 1

Qualification and safety assessment of Gimeracil impurity 1

Explore toxicological qualification of Gimeracil impurity 1 and ICH M7 mutagenic impurity assessment of Gimeracil impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Gimeracil impurity 1 and acceptable intake and limit justification for Gimeracil impurity 1. 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 Gimeracil impurity 1

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