Structure

InChI Key ANGKOCUUWGHLCE-UHFFFAOYSA-N
Smiles C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChI
InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28NO3+
Molecular Weight 318.44
AlogP 2.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 0.5012 - -
Homo sapiens
- 0.1259-0.2512 - - -

Related Entries

Cross References

Resources Reference
ChEBI 94449
ChEMBL CHEMBL1201335
DrugBank DB00986
DrugCentral 4302
FDA SRS A14FB57V1D
Human Metabolome Database HMDB0015121
Guide to Pharmacology 7459
PharmGKB PA164754882
PubChem 9933193
SureChEMBL SCHEMBL133002