General Information of the Compound
Compound ID
CP0672118
Compound Name
Piperilate Ethobromide
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Structure
Formula
C23H30BrNO3
Molecular Weight
448.401
Canonical SMILES
CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
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InChI
InChI=1S/C23H30NO3.BrH/c1-2-24(16-10-5-11-17-24)18-19-27-22(25)23(26,20-12-6-3-7-13-20)21-14-8-4-9-15-21;/h3-4,6-9,12-15,26H,2,5,10-11,16-19H2,1H3;1H/q+1;/p-1
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InChIKey
VPUGSHLBERYQGC-UHFFFAOYSA-M
CAS
23182-46-9
Physicochemical Property
logP
0.4903
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 168088
ChEMBL ID
CHEMBL1909073
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00817, Cytochrome P450 2D6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 521 nM
   TI
   LI
   LO
   TS