Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Pravastatin Sodium Impurity Ⅰ

Pravastatin Sodium Impurity Ⅰ is listed in the pharmaceutical impurity collection under CAS 151006-14-3. Its represented structure has formula C31H55NO7 and a calculated molecular weight of 553.78 g/mol.

2D chemical structure

N H 2 O O O H O H O H O H O H ( S ) ( S ) ( S ) ( R ) ( S ) ( R ) ( R ) ( R )

Chemical identity

Catalog name
Pravastatin Sodium Impurity Ⅰ
Common name
Pravastatin Sodium Impurity Ⅰ
Chemical name
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;2,4,4-trimethylpentan-2-amine
CAS
151006-14-3
SMILES
CC(C)(C)CC(C)(C)N.CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChI
InChI=1S/C23H36O7.C8H19N/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;1-7(2,3)6-8(4,5)9/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);6,9H2,1-5H3/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1
InChIKey
RKFLVBHCVKWNON-IYNICTALSA-N
Associated API
Pravastatin Sodium

Record ID: A71e560a6795c

Computed properties

C31H55NO7 Molecular formula
553.781 g/molMolecular weight
553.3979 DaMonoisotopic exact mass
150.31 ŲTopological polar surface area
4.6003 Calculated LogP (Wildman–Crippen)
153.7816 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
5 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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 H N O 0 15 30 45 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 weight553.78189.42
Calculated LogP (Wildman–Crippen)4.600385.77
Topological polar surface area150.3189.30
Hydrogen-bond acceptors783.12
Hydrogen-bond donors594.13
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC31H55NO7dimensionless
Molecular weight553.781g/mol
Monoisotopic exact mass553.3979Da
Topological polar surface area150.31Ų
Calculated LogP (Wildman–Crippen)4.6003dimensionless
Molar refractivity (Wildman–Crippen)153.7816cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors5count
Rotatable bonds (strict)11count
Heavy atoms39count
Heteroatoms8count
Rings2count
Aromatic rings0count
Aliphatic rings2count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.8065fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters8count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area235.2559Ų
Valence electrons226count
Radical electrons0count
Bertz complexity826.8559index
Balaban J0index

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 Pravastatin Sodium Impurity Ⅰ

Qualification and safety assessment of Pravastatin Sodium Impurity Ⅰ

Explore toxicological qualification of Pravastatin Sodium Impurity Ⅰ and ICH M7 mutagenic impurity assessment of Pravastatin Sodium Impurity Ⅰ for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pravastatin Sodium Impurity Ⅰ and acceptable intake and limit justification for Pravastatin Sodium Impurity Ⅰ. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 Pravastatin Sodium Impurity Ⅰ

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