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Pharmaceutical impurity

Abacavir Impurity 21

Abacavir Impurity 21 is listed in the pharmaceutical impurity collection under CAS 199395-80-7. Its represented structure has formula C8H13NO2 and a calculated molecular weight of 155.20 g/mol.

2D chemical structure

O H N O H

Chemical identity

Catalog name
Abacavir Impurity 21
Common name
Abacavir Impurity 21
Chemical name
N-[4-(hydroxymethyl)cyclopent-2-en-1-yl]acetamide
CAS
199395-80-7
SMILES
CC(=O)NC1C=CC(CO)C1
InChI
InChI=1S/C8H13NO2/c1-6(11)9-8-3-2-7(4-8)5-10/h2-3,7-8,10H,4-5H2,1H3,(H,9,11)
InChIKey
JVSLVBYLHIRGJQ-UHFFFAOYSA-N
Associated API
Abacavir

Record ID: A34bd640671cd

Computed properties

C8H13NO2 Molecular formula
155.197 g/molMolecular weight
155.0946 DaMonoisotopic exact mass
49.33 ŲTopological polar surface area
0.0595 Calculated LogP (Wildman–Crippen)
41.9375 cm³/molMolar refractivity (Wildman–Crippen)
2 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 1 2 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 weight155.1977.07
Calculated LogP (Wildman–Crippen)0.059514.62
Topological polar surface area49.3330.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H13NO2dimensionless
Molecular weight155.197g/mol
Monoisotopic exact mass155.0946Da
Topological polar surface area49.33Ų
Calculated LogP (Wildman–Crippen)0.0595dimensionless
Molar refractivity (Wildman–Crippen)41.9375cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms11count
Heteroatoms3count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.625fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area66.104Ų
Valence electrons62count
Radical electrons0count
Bertz complexity176.9309index
Balaban J2.3154index

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 Abacavir Impurity 21

Qualification and safety assessment of Abacavir Impurity 21

Explore toxicological qualification of Abacavir Impurity 21 and ICH M7 mutagenic impurity assessment of Abacavir Impurity 21 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Abacavir Impurity 21 and acceptable intake and limit justification for Abacavir Impurity 21. 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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