Structure

InChI Key ASUTZQLVASHGKV-JDFRZJQESA-N
Smiles COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChI
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21NO3
Molecular Weight 287.36
AlogP 1.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.93
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 100-980 - 61.9-440 0.6-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- 250-665 - 428-440 0.6-100
Equus caballus
- - - - 11.13-96.98
Homo sapiens
- 170-800 - 61.9-250 17.9-98.89
Mus musculus
- - - - 91.94
Rattus norvegicus
- 920 - - -
Torpedo californica
- 360-652 - - -

Cross References

Resources Reference
ChEBI 42944
ChEMBL CHEMBL659
DrugBank DB00674
DrugCentral 1272
FDA SRS 1T835Z585R
Human Metabolome Database HMDB0014812
Guide to Pharmacology 6693
KEGG C08526
PDB GNT
PharmGKB PA449726
PubChem 9651
SureChEMBL SCHEMBL2577
ZINC ZINC000000491073