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Compound Detail

CHEMBL497000

RHEIN METHYLESTER
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COC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497000
Name RHEIN METHYLESTER
Phase Preclinical
Structure Type MOL
InChI Key SGDMEGYCHABPCQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.2
MW (Da)
1.66
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H10O6
MW 298.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.89

Literature References

PubMed DOI Target Context # Activities
19463000 10.1021/jm9003297 P2Y purinoceptor 12 2

Data from ChEMBL 36 via Core Engine