Altox

Database / API & reference standards

API & reference standards

Apigenin

Apigenin is listed in the API and reference-standard collection. Its represented structure has formula C15H10O5 and a calculated molecular weight of 270.24 g/mol.

2D chemical structure

O O H O H O H O

Chemical identity

Catalog name
Apigenin
Common name
Apigenin
Chemical name
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS
Not available
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
InChIKey
KZNIFHPLKGYRTM-UHFFFAOYSA-N

Record ID: Aa0b33e514838

Computed properties

C15H10O5 Molecular formula
270.24 g/molMolecular weight
270.0528 DaMonoisotopic exact mass
90.9 ŲTopological polar surface area
2.5768 Calculated LogP (Wildman–Crippen)
72.9144 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
3 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 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 weight270.2435.24
Calculated LogP (Wildman–Crippen)2.576853.72
Topological polar surface area90.966.22
Hydrogen-bond acceptors565.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H10O5dimensionless
Molecular weight270.24g/mol
Monoisotopic exact mass270.0528Da
Topological polar surface area90.9Ų
Calculated LogP (Wildman–Crippen)2.5768dimensionless
Molar refractivity (Wildman–Crippen)72.9144cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors3count
Rotatable bonds (strict)1count
Heavy atoms20count
Heteroatoms5count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area112.5192Ų
Valence electrons100count
Radical electrons0count
Bertz complexity846.5071index
Balaban J2.2894index

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 Apigenin

PDE, HBEL and impurity assessment for Apigenin

For a substance-specific assessment, request a PDE report for Apigenin or explore HBEL derivation for Apigenin. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Apigenin and qualification of impurities related to Apigenin.

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 Apigenin

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