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Database / Pharmaceutical impurity

Pharmaceutical impurity

Tilolison

Tilolison is listed in the pharmaceutical impurity collection under CAS 362665-56-3. Its represented structure has formula C17H26ClNO and a calculated molecular weight of 295.85 g/mol.

2D chemical structure

C l O N

Chemical identity

Catalog name
Tilolison
Common name
Tilolison
Chemical name
1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine
CAS
362665-56-3
SMILES
Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChI
InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
InChIKey
NNACHAUCXXVJSP-UHFFFAOYSA-N

Record ID: Ad9d8f2c46ae5

Computed properties

C17H26ClNO Molecular formula
295.854 g/molMolecular weight
295.1703 DaMonoisotopic exact mass
12.47 ŲTopological polar surface area
4.1652 Calculated LogP (Wildman–Crippen)
85.5 cm³/molMolar refractivity (Wildman–Crippen)
2 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

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

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 6 12 18 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 weight295.85442.83
Calculated LogP (Wildman–Crippen)4.165280.53
Topological polar surface area12.473.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H26ClNOdimensionless
Molecular weight295.854g/mol
Monoisotopic exact mass295.1703Da
Topological polar surface area12.47Ų
Calculated LogP (Wildman–Crippen)4.1652dimensionless
Molar refractivity (Wildman–Crippen)85.5cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)8count
Heavy atoms20count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6471fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area127.6166Ų
Valence electrons112count
Radical electrons0count
Bertz complexity359.7577index
Balaban J1.4406index

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 Tilolison

Qualification and safety assessment of Tilolison

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

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

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