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Database / Pharmaceutical impurity

Pharmaceutical impurity

1-Desmethyl-2-methylpropyl Amorolfine

1-Desmethyl-2-methylpropyl Amorolfine is listed in the pharmaceutical impurity collection under CAS 67468-13-7. Its represented structure has formula C21H35NO and a calculated molecular weight of 317.52 g/mol.

2D chemical structure

N O ( R ) ( S )

Chemical identity

Catalog name
1-Desmethyl-2-methylpropyl Amorolfine
Common name
1-Desmethyl-2-methylpropyl Amorolfine
Chemical name
Not available
CAS
67468-13-7
SMILES
CC(Cc1ccc(C(C)C(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChI
InChI=1S/C21H35NO/c1-15(2)19(6)21-9-7-20(8-10-21)11-16(3)12-22-13-17(4)23-18(5)14-22/h7-10,15-19H,11-14H2,1-6H3/t16?,17-,18+,19?
InChIKey
FVSQRXVLXYEZIE-FXSDRFNOSA-N
Associated API
Amorolfine Hydrochloride

Record ID: A62784e601fc3

Computed properties

C21H35NO Molecular formula
317.517 g/molMolecular weight
317.2719 DaMonoisotopic exact mass
12.47 ŲTopological polar surface area
4.7339 Calculated LogP (Wildman–Crippen)
99.012 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. 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 weight317.51749.55
Calculated LogP (Wildman–Crippen)4.733987.25
Topological polar surface area12.473.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H35NOdimensionless
Molecular weight317.517g/mol
Monoisotopic exact mass317.2719Da
Topological polar surface area12.47Ų
Calculated LogP (Wildman–Crippen)4.7339dimensionless
Molar refractivity (Wildman–Crippen)99.012cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)6count
Heavy atoms23count
Heteroatoms2count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.7143fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area142.7731Ų
Valence electrons130count
Radical electrons0count
Bertz complexity457.2348index
Balaban J1.8612index

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 1-Desmethyl-2-methylpropyl Amorolfine

Qualification and safety assessment of 1-Desmethyl-2-methylpropyl Amorolfine

Explore toxicological qualification of 1-Desmethyl-2-methylpropyl Amorolfine and ICH M7 mutagenic impurity assessment of 1-Desmethyl-2-methylpropyl Amorolfine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1-Desmethyl-2-methylpropyl Amorolfine and acceptable intake and limit justification for 1-Desmethyl-2-methylpropyl Amorolfine. 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 1-Desmethyl-2-methylpropyl Amorolfine

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