Pharmaceutical impurity

Berberine Impurity 7

Berberine Impurity 7 is listed in the pharmaceutical impurity collection under CAS 65615-23-8. Its represented structure has formula C17H16O4 and a calculated molecular weight of 284.31 g/mol.

2D chemical structure

Chemical identity

Catalog name: Berberine Impurity 7
Common name: Berberine Impurity 7
Chemical name: 8-methoxy-7-phenylmethoxy-1,4-dihydroisochromen-3-one
CAS: 65615-23-8
SMILES: COc1c(OCc2ccccc2)ccc2c1COC(=O)C2
InChI: InChI=1S/C17H16O4/c1-19-17-14-11-21-16(18)9-13(14)7-8-15(17)20-10-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3
InChIKey: POMDWHMSAXNDJE-UHFFFAOYSA-N
Associated API: Berberine

Record ID: A6677e2b2bd34

Computed properties

C17H16O4 Molecular formula

284.311 g/molMolecular weight

284.1049 DaMonoisotopic exact mass

44.76 Å²Topological polar surface area

2.8735 Calculated LogP (Wildman–Crippen)

77.268 cm³/molMolar refractivity (Wildman–Crippen)

4 countHydrogen-bond acceptors

0 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	284.311	39.25
Calculated LogP (Wildman–Crippen)	2.8735	59.25
Topological polar surface area	44.76	26.60
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	4	49.39

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C17H16O4	dimensionless
Molecular weight	284.311	g/mol
Monoisotopic exact mass	284.1049	Da
Topological polar surface area	44.76	Å²
Calculated LogP (Wildman–Crippen)	2.8735	dimensionless
Molar refractivity (Wildman–Crippen)	77.268	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	4	count
Heavy atoms	21	count
Heteroatoms	4	count
Rings	3	count
Aromatic rings	2	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.2353	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	122.8095	Å²
Valence electrons	108	count
Radical electrons	0	count
Bertz complexity	649.3397	index
Balaban J	1.8387	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 Berberine Impurity 7

Qualification and safety assessment of Berberine Impurity 7

Explore toxicological qualification of Berberine Impurity 7 and ICH M7 mutagenic impurity assessment of Berberine Impurity 7 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Berberine Impurity 7 and acceptable intake and limit justification for Berberine Impurity 7. 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 Berberine Impurity 7

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