General Information of the Compound
Compound ID
CP0390046
Compound Name
ethyl 7-[(4-tert-butylphenyl)methoxy]-2-oxochromene-3-carboxylate
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Structure
Formula
C23H24O5
Molecular Weight
380.44
Canonical SMILES
CCOC(=O)c1cc2ccc(OCc3ccc(cc3)C(C)(C)C)cc2oc1=O
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InChI
InChI=1S/C23H24O5/c1-5-26-21(24)19-12-16-8-11-18(13-20(16)28-22(19)25)27-14-15-6-9-17(10-7-15)23(2,3)4/h6-13H,5,14H2,1-4H3
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InChIKey
FWLMJHGQRXWNIS-UHFFFAOYSA-N
Physicochemical Property
logP
4.8462
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
65.74
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 19204592
SID: 134418925
ChEMBL ID
CHEMBL1830816
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 3750 nM
   TI
   LI
   LO
   TS