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Pharmaceutical impurity

Atomoxetine Related Compound A

Atomoxetine Related Compound A is listed in the pharmaceutical impurity collection under CAS 42142-52-9. Its represented structure has formula C10H15NO and a calculated molecular weight of 165.24 g/mol.

2D chemical structure

N H O H

Chemical identity

Catalog name
Atomoxetine Related Compound A
Common name
Atomoxetine Related Compound A
Chemical name
Not available
CAS
42142-52-9
SMILES
CNCCC(O)c1ccccc1
InChI
InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3
InChIKey
XXSDCGNHLFVSET-UHFFFAOYSA-N
Associated API
atomoxetine | Atomoxetine

Record ID: A5fae98147b0c

Computed properties

C10H15NO Molecular formula
165.236 g/molMolecular weight
165.1154 DaMonoisotopic exact mass
32.26 ŲTopological polar surface area
1.3295 Calculated LogP (Wildman–Crippen)
49.9455 cm³/molMolar refractivity (Wildman–Crippen)
2 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. 1 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 4 8 12 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 weight165.2369.07
Calculated LogP (Wildman–Crippen)1.329530.61
Topological polar surface area32.2614.58
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H15NOdimensionless
Molecular weight165.236g/mol
Monoisotopic exact mass165.1154Da
Topological polar surface area32.26Ų
Calculated LogP (Wildman–Crippen)1.3295dimensionless
Molar refractivity (Wildman–Crippen)49.9455cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms12count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area73.2353Ų
Valence electrons66count
Radical electrons0count
Bertz complexity210.3384index
Balaban J2.4754index

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 Atomoxetine Related Compound A

Qualification and safety assessment of Atomoxetine Related Compound A

Explore toxicological qualification of Atomoxetine Related Compound A and ICH M7 mutagenic impurity assessment of Atomoxetine Related Compound A for evaluation of this impurity in its pharmaceutical context.

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

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