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Pharmaceutical impurity

Paroxetine Related Compound E

Paroxetine Related Compound E is listed in the pharmaceutical impurity collection under CAS 1012886-75-7. Its represented structure has formula C12H15ClFN and a calculated molecular weight of 227.71 g/mol.

2D chemical structure

N F H C l

Chemical identity

Catalog name
Paroxetine Related Compound E
Common name
Paroxetine Related Compound E
Chemical name
Not available
CAS
1012886-75-7
SMILES
CN1CC=C(c2ccc(F)cc2)CC1.Cl
InChI
InChI=1S/C12H14FN.ClH/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;/h2-6H,7-9H2,1H3;1H
InChIKey
ASGHTQNAMCDXPA-UHFFFAOYSA-N
Associated API
paroxetine | Paroxetine

Record ID: A442a1ba1b28e

Computed properties

C12H15ClFN Molecular formula
227.71 g/molMolecular weight
227.0877 DaMonoisotopic exact mass
3.24 ŲTopological polar surface area
2.9664 Calculated LogP (Wildman–Crippen)
63.739 cm³/molMolar refractivity (Wildman–Crippen)
1 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl F H N 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 weight227.7124.51
Calculated LogP (Wildman–Crippen)2.966461.19
Topological polar surface area3.241.30
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H15ClFNdimensionless
Molecular weight227.71g/mol
Monoisotopic exact mass227.0877Da
Topological polar surface area3.24Ų
Calculated LogP (Wildman–Crippen)2.9664dimensionless
Molar refractivity (Wildman–Crippen)63.739cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)1count
Heavy atoms15count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area96.0041Ų
Valence electrons82count
Radical electrons0count
Bertz complexity345.1447index
Balaban J0index

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 Paroxetine Related Compound E

Qualification and safety assessment of Paroxetine Related Compound E

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

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

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