Pharmaceutical impurity

Opicapone

Opicapone is listed in the pharmaceutical impurity collection under CAS 923287-50-7. Its represented structure has formula C15H10Cl2N4O6 and a calculated molecular weight of 413.17 g/mol.

2D chemical structure

Chemical identity

Catalog name: Opicapone
Common name: Opicapone
Chemical name: 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CAS: 923287-50-7
SMILES: Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChI: InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
InChIKey: ASOADIZOVZTJSR-UHFFFAOYSA-N

Record ID: Afd14eb9280da

Computed properties

C15H10Cl2N4O6 Molecular formula

413.173 g/molMolecular weight

411.9977 DaMonoisotopic exact mass

149.46 Å²Topological polar surface area

3.28 Calculated LogP (Wildman–Crippen)

93.608 cm³/molMolar refractivity (Wildman–Crippen)

8 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	413.173	72.22
Calculated LogP (Wildman–Crippen)	3.28	66.97
Topological polar surface area	149.46	89.14
Hydrogen-bond acceptors	8	87.87
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C15H10Cl2N4O6	dimensionless
Molecular weight	413.173	g/mol
Monoisotopic exact mass	411.9977	Da
Topological polar surface area	149.46	Å²
Calculated LogP (Wildman–Crippen)	3.28	dimensionless
Molar refractivity (Wildman–Crippen)	93.608	cm³/mol
Hydrogen-bond acceptors	8	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	3	count
Heavy atoms	27	count
Heteroatoms	12	count
Rings	3	count
Aromatic rings	3	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	2	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1333	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	160.4863	Å²
Valence electrons	140	count
Radical electrons	0	count
Bertz complexity	1,069.3917	index
Balaban J	2.1657	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 Opicapone

Qualification and safety assessment of Opicapone

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

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

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