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Pharmaceutical impurity

Pidotimod Diketopiperazine-6-propanoic Acid

Pidotimod Diketopiperazine-6-propanoic Acid is listed in the pharmaceutical impurity collection. Its represented structure has formula C9H12N2O4S and a calculated molecular weight of 244.27 g/mol.

2D chemical structure

O H O H N O S N O

Chemical identity

Catalog name
Pidotimod Diketopiperazine-6-propanoic Acid
Common name
Pidotimod Diketopiperazine-6-propanoic Acid
Chemical name
3-(5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl)propanoic acid
CAS
Not available
SMILES
O=C(O)CCC1NC(=O)C2CSCN2C1=O
InChI
InChI=1S/C9H12N2O4S/c12-7(13)2-1-5-9(15)11-4-16-3-6(11)8(14)10-5/h5-6H,1-4H2,(H,10,14)(H,12,13)
InChIKey
SIHJCGBZTATYLB-UHFFFAOYSA-N

Record ID: Afc7bfdcc150e

Computed properties

C9H12N2O4S Molecular formula
244.272 g/molMolecular weight
244.0518 DaMonoisotopic exact mass
86.71 ŲTopological polar surface area
-0.7489 Calculated LogP (Wildman–Crippen)
56.7595 cm³/molMolar refractivity (Wildman–Crippen)
4 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. 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 3 6 9 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 weight244.27228.75
Calculated LogP (Wildman–Crippen)-0.74898.92
Topological polar surface area86.7163.03
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H12N2O4Sdimensionless
Molecular weight244.272g/mol
Monoisotopic exact mass244.0518Da
Topological polar surface area86.71Ų
Calculated LogP (Wildman–Crippen)-0.7489dimensionless
Molar refractivity (Wildman–Crippen)56.7595cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms16count
Heteroatoms7count
Rings2count
Aromatic rings0count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area96.3587Ų
Valence electrons88count
Radical electrons0count
Bertz complexity346.4007index
Balaban J2.0224index

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 Pidotimod Diketopiperazine-6-propanoic Acid

Qualification and safety assessment of Pidotimod Diketopiperazine-6-propanoic Acid

Explore toxicological qualification of Pidotimod Diketopiperazine-6-propanoic Acid and ICH M7 mutagenic impurity assessment of Pidotimod Diketopiperazine-6-propanoic Acid for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pidotimod Diketopiperazine-6-propanoic Acid and acceptable intake and limit justification for Pidotimod Diketopiperazine-6-propanoic Acid. 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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