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Pharmaceutical impurity

Felbamate Related Compound A

Felbamate Related Compound A is listed in the pharmaceutical impurity collection under CAS 25451-53-0. Its represented structure has formula C10H13NO3 and a calculated molecular weight of 195.22 g/mol.

2D chemical structure

N H O H O O H

Chemical identity

Catalog name
Felbamate Related Compound A
Common name
Felbamate Related Compound A
Chemical name
Not available
CAS
25451-53-0
SMILES
N=C(O)OCC(CO)c1ccccc1
InChI
InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)
InChIKey
JQVQIZWJBLGVRW-UHFFFAOYSA-N
Associated API
felbamate | Felbamate

Record ID: A60667f921e8c

Computed properties

C10H13NO3 Molecular formula
195.218 g/molMolecular weight
195.0895 DaMonoisotopic exact mass
73.54 ŲTopological polar surface area
1.2719 Calculated LogP (Wildman–Crippen)
52.5763 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 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 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 weight195.21816.38
Calculated LogP (Wildman–Crippen)1.271929.60
Topological polar surface area73.5452.72
Hydrogen-bond acceptors333.13
Hydrogen-bond donors381.39
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H13NO3dimensionless
Molecular weight195.218g/mol
Monoisotopic exact mass195.0895Da
Topological polar surface area73.54Ų
Calculated LogP (Wildman–Crippen)1.2719dimensionless
Molar refractivity (Wildman–Crippen)52.5763cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors3count
Rotatable bonds (strict)4count
Heavy atoms14count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area82.2785Ų
Valence electrons76count
Radical electrons0count
Bertz complexity286.6784index
Balaban J2.5847index

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 Felbamate Related Compound A

Qualification and safety assessment of Felbamate Related Compound A

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

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