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Pharmaceutical impurity

Dihydro Donepezil (mixture of diastereomers)

Dihydro Donepezil (mixture of diastereomers) is listed in the pharmaceutical impurity collection under CAS 120012-04-6. Its represented structure has formula C24H31NO3 and a calculated molecular weight of 381.52 g/mol.

2D chemical structure

O O H O N

Chemical identity

Catalog name
Dihydro Donepezil (mixture of diastereomers)
Common name
Dihydro Donepezil (mixture of diastereomers)
Chemical name
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-ol
CAS
120012-04-6
SMILES
COc1cc2c(cc1OC)C(O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChI
InChI=1S/C24H31NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20,24,26H,8-13,16H2,1-2H3
InChIKey
UGTUAFCYSWJIHS-UHFFFAOYSA-N
Associated API
Donepezil

Record ID: A56392a585c12

Computed properties

C24H31NO3 Molecular formula
381.516 g/molMolecular weight
381.2304 DaMonoisotopic exact mass
41.93 ŲTopological polar surface area
4.2118 Calculated LogP (Wildman–Crippen)
110.7598 cm³/molMolar refractivity (Wildman–Crippen)
4 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. 2 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 32 Number of atoms

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
DescriptorValuePercentile
Molecular weight381.51665.13
Calculated LogP (Wildman–Crippen)4.211881.20
Topological polar surface area41.9323.74
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H31NO3dimensionless
Molecular weight381.516g/mol
Monoisotopic exact mass381.2304Da
Topological polar surface area41.93Ų
Calculated LogP (Wildman–Crippen)4.2118dimensionless
Molar refractivity (Wildman–Crippen)110.7598cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms28count
Heteroatoms4count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area167.6373Ų
Valence electrons150count
Radical electrons0count
Bertz complexity783.9373index
Balaban J1.3293index

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 Dihydro Donepezil (mixture of diastereomers)

Qualification and safety assessment of Dihydro Donepezil (mixture of diastereomers)

Explore toxicological qualification of Dihydro Donepezil (mixture of diastereomers) and ICH M7 mutagenic impurity assessment of Dihydro Donepezil (mixture of diastereomers) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Dihydro Donepezil (mixture of diastereomers) and acceptable intake and limit justification for Dihydro Donepezil (mixture of diastereomers). The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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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