Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

3-Hydroxy Donepezil

3-Hydroxy Donepezil is listed in the pharmaceutical impurity collection under CAS 2097683-67-3. Its represented structure has formula C24H29NO4 and a calculated molecular weight of 395.50 g/mol.

2D chemical structure

O O H O N O

Chemical identity

Catalog name
3-Hydroxy Donepezil
Common name
3-Hydroxy Donepezil
Chemical name
2-[(1-benzylpiperidin-4-yl)methyl]-3-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-one
CAS
2097683-67-3
SMILES
COc1cc2c(cc1OC)C(O)C(CC1CCN(Cc3ccccc3)CC1)C2=O
InChI
InChI=1S/C24H29NO4/c1-28-21-13-18-19(14-22(21)29-2)24(27)20(23(18)26)12-16-8-10-25(11-9-16)15-17-6-4-3-5-7-17/h3-7,13-14,16,20,23,26H,8-12,15H2,1-2H3
InChIKey
BAUCJPGULMYPTE-UHFFFAOYSA-N
Associated API
Donepezil Hydrochloride

Record ID: Af3ec32a26480

Computed properties

C24H29NO4 Molecular formula
395.499 g/molMolecular weight
395.2097 DaMonoisotopic exact mass
59 ŲTopological polar surface area
3.852 Calculated LogP (Wildman–Crippen)
111.3863 cm³/molMolar refractivity (Wildman–Crippen)
5 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 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 weight395.49968.57
Calculated LogP (Wildman–Crippen)3.85276.30
Topological polar surface area5939.91
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H29NO4dimensionless
Molecular weight395.499g/mol
Monoisotopic exact mass395.2097Da
Topological polar surface area59Ų
Calculated LogP (Wildman–Crippen)3.852dimensionless
Molar refractivity (Wildman–Crippen)111.3863cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms29count
Heteroatoms5count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.4583fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area171.7988Ų
Valence electrons154count
Radical electrons0count
Bertz complexity858.6844index
Balaban J1.3825index

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 3-Hydroxy Donepezil

Qualification and safety assessment of 3-Hydroxy Donepezil

Explore toxicological qualification of 3-Hydroxy Donepezil and ICH M7 mutagenic impurity assessment of 3-Hydroxy Donepezil for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 3-Hydroxy Donepezil and acceptable intake and limit justification for 3-Hydroxy Donepezil. 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.

Discuss an assessment for 3-Hydroxy Donepezil

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