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Pharmaceutical impurity

Terazosin impurity E

Terazosin impurity E is listed in the pharmaceutical impurity collection under CAS 102839-00-9. Its represented structure has formula C24H28N8O4 and a calculated molecular weight of 492.54 g/mol.

2D chemical structure

O N N N N O O N H H N N H N H O

Chemical identity

Catalog name
Terazosin impurity E
Common name
Terazosin impurity E
Chemical name
Not available
CAS
102839-00-9
SMILES
COc1cc2nc(N3CCN(c4nc5cc(OC)c(OC)cc5c(=N)[nH]4)CC3)[nH]c(=N)c2cc1OC
InChI
InChI=1S/C24H28N8O4/c1-33-17-9-13-15(11-19(17)35-3)27-23(29-21(13)25)31-5-7-32(8-6-31)24-28-16-12-20(36-4)18(34-2)10-14(16)22(26)30-24/h9-12H,5-8H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKey
XJWKWPCORQUMQI-UHFFFAOYSA-N
Associated API
terazosin | Terazosin

Record ID: A49d05b7cf193

Computed properties

C24H28N8O4 Molecular formula
492.54 g/molMolecular weight
492.2234 DaMonoisotopic exact mass
148.46 ŲTopological polar surface area
1.7591 Calculated LogP (Wildman–Crippen)
134.5308 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
4 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 24 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 weight492.5484.31
Calculated LogP (Wildman–Crippen)1.759137.90
Topological polar surface area148.4688.97
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors489.70
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H28N8O4dimensionless
Molecular weight492.54g/mol
Monoisotopic exact mass492.2234Da
Topological polar surface area148.46Ų
Calculated LogP (Wildman–Crippen)1.7591dimensionless
Molar refractivity (Wildman–Crippen)134.5308cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors4count
Rotatable bonds (strict)6count
Heavy atoms36count
Heteroatoms12count
Rings5count
Aromatic rings4count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area205.9887Ų
Valence electrons188count
Radical electrons0count
Bertz complexity1,439.0708index
Balaban J1.3999index

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 Terazosin impurity E

Qualification and safety assessment of Terazosin impurity E

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

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

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