General Information of the Compound
Compound ID
CP0389860
Compound Name
(2-methoxy-3-phosphonooxypropyl) dodecanoate
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Structure
Formula
C16H33O7P
Molecular Weight
368.407
Canonical SMILES
CCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC
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InChI
InChI=1S/C16H33O7P/c1-3-4-5-6-7-8-9-10-11-12-16(17)22-13-15(21-2)14-23-24(18,19)20/h15H,3-14H2,1-2H3,(H2,18,19,20)
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InChIKey
ACXCLIUVZVDLIQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5748
Rotatable Bonds
16
Heavy Atom Count
24
Polar Areas
102.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 70685363
ChEMBL ID
CHEMBL2017131
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1200.6 nM
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