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Pharmaceutical impurity

Itraconazole for system suitability

Itraconazole for system suitability is listed in the pharmaceutical impurity collection under CAS 84625-61-6. Its represented structure has formula C35H38Cl2N8O4 and a calculated molecular weight of 705.65 g/mol.

2D chemical structure

N N N N N O O N N N C l C l O O

Chemical identity

Catalog name
Itraconazole for system suitability
Common name
Itraconazole for system suitability
Chemical name
Not available
CAS
84625-61-6
SMILES
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChI
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
InChIKey
VHVPQPYKVGDNFY-UHFFFAOYSA-N
Associated API
itraconazole

Record ID: A872238bdbdc3

Computed properties

C35H38Cl2N8O4 Molecular formula
705.647 g/molMolecular weight
704.2393 DaMonoisotopic exact mass
104.7 ŲTopological polar surface area
5.5773 Calculated LogP (Wildman–Crippen)
188.176 cm³/molMolar refractivity (Wildman–Crippen)
9 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. 3 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight705.64795.12
Calculated LogP (Wildman–Crippen)5.577392.97
Topological polar surface area104.774.77
Hydrogen-bond acceptors991.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC35H38Cl2N8O4dimensionless
Molecular weight705.647g/mol
Monoisotopic exact mass704.2393Da
Topological polar surface area104.7Ų
Calculated LogP (Wildman–Crippen)5.5773dimensionless
Molar refractivity (Wildman–Crippen)188.176cm³/mol
Hydrogen-bond acceptors9count
Hydrogen-bond donors0count
Rotatable bonds (strict)11count
Heavy atoms49count
Heteroatoms14count
Rings7count
Aromatic rings5count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles2count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3714fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters3count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area293.8845Ų
Valence electrons256count
Radical electrons0count
Bertz complexity1,907.3197index
Balaban J0.9253index

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 Itraconazole for system suitability

Qualification and safety assessment of Itraconazole for system suitability

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

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