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Compound Detail

CHEMBL3814177

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COc1cc(N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3814177
Phase Preclinical
Structure Type MOL
InChI Key XEFRNCLPPFDWAC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
1.29
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H13NO3
MW 183.21
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.06

Literature References

PubMed DOI Target Context # Activities
27265259 10.1016/j.bmcl.2016.05.064 Cytochrome P450 1A1 2
27265259 10.1016/j.bmcl.2016.05.064 Cytochrome P450 1B1 2

Data from ChEMBL 36 via Core Engine