Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Cotarnine

Cotarnine is listed in the pharmaceutical impurity collection under CAS 82-54-2. Its represented structure has formula C12H15NO4 and a calculated molecular weight of 237.25 g/mol.

2D chemical structure

O O H N O O

Chemical identity

Catalog name
Cotarnine
Common name
Cotarnine
Chemical name
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol
CAS
82-54-2
SMILES
COc1c2c(cc3c1C(O)N(C)CC3)OCO2
InChI
InChI=1S/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3
InChIKey
PAPMYQLKLNRZIR-UHFFFAOYSA-N

Record ID: Ab4119b37b28b

Computed properties

C12H15NO4 Molecular formula
237.255 g/molMolecular weight
237.1001 DaMonoisotopic exact mass
51.16 ŲTopological polar surface area
0.9027 Calculated LogP (Wildman–Crippen)
60.4108 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
1 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 4 8 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 weight237.25526.90
Calculated LogP (Wildman–Crippen)0.902723.98
Topological polar surface area51.1632.45
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H15NO4dimensionless
Molecular weight237.255g/mol
Monoisotopic exact mass237.1001Da
Topological polar surface area51.16Ų
Calculated LogP (Wildman–Crippen)0.9027dimensionless
Molar refractivity (Wildman–Crippen)60.4108cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms17count
Heteroatoms5count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area99.5041Ų
Valence electrons92count
Radical electrons0count
Bertz complexity460.3091index
Balaban J2.2028index

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 Cotarnine

Qualification and safety assessment of Cotarnine

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

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

Discuss an assessment for Cotarnine

Explore Altox services and software through the Altox Pharma-Hub.