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Database / Pharmaceutical impurity

Pharmaceutical impurity

Liothyronine Isopropyl Ester

Liothyronine Isopropyl Ester is listed in the pharmaceutical impurity collection. Its represented structure has formula C18H18I3NO4 and a calculated molecular weight of 693.06 g/mol.

2D chemical structure

O O N H 2 I O O H I I ( S )

Chemical identity

Catalog name
Liothyronine Isopropyl Ester
Common name
Liothyronine Isopropyl Ester
Chemical name
propan-2-yl (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CAS
Not available
SMILES
CC(C)OC(=O)[C@@H](N)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChI
InChI=1S/C18H18I3NO4/c1-9(2)25-18(24)15(22)7-10-5-13(20)17(14(21)6-10)26-11-3-4-16(23)12(19)8-11/h3-6,8-9,15,23H,7,22H2,1-2H3/t15-/m0/s1
InChIKey
DCKMTBZRKHFCCO-HNNXBMFYSA-N
Associated API
Matrix - API Family Liothyronine Sodium

Record ID: A4ce26f07a24a

Computed properties

C18H18I3NO4 Molecular formula
693.057 g/molMolecular weight
692.837 DaMonoisotopic exact mass
81.78 ŲTopological polar surface area
4.8197 Calculated LogP (Wildman–Crippen)
125.6812 cm³/molMolar refractivity (Wildman–Crippen)
5 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.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H I N O 0 4 8 12 16 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 weight693.05794.78
Calculated LogP (Wildman–Crippen)4.819788.00
Topological polar surface area81.7859.41
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H18I3NO4dimensionless
Molecular weight693.057g/mol
Monoisotopic exact mass692.837Da
Topological polar surface area81.78Ų
Calculated LogP (Wildman–Crippen)4.8197dimensionless
Molar refractivity (Wildman–Crippen)125.6812cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)6count
Heavy atoms26count
Heteroatoms8count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2778fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area192.9864Ų
Valence electrons140count
Radical electrons0count
Bertz complexity788.0135index
Balaban J2.1663index

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 Liothyronine Isopropyl Ester

Qualification and safety assessment of Liothyronine Isopropyl Ester

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

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

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