General Information of the Compound
Compound ID
CP0301165
Compound Name
(1-bromonaphthalen-2-yl) N-butylcarbamate
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Structure
Formula
C15H16BrNO2
Molecular Weight
322.202
Canonical SMILES
CCCCNC(=O)Oc1ccc2ccccc2c1Br
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InChI
InChI=1S/C15H16BrNO2/c1-2-3-10-17-15(18)19-13-9-8-11-6-4-5-7-12(11)14(13)16/h4-9H,2-3,10H2,1H3,(H,17,18)
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InChIKey
VSEYUALMNQZXOG-UHFFFAOYSA-N
Physicochemical Property
logP
4.4908
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 70682614
SID: 163452478
ChEMBL ID
CHEMBL2071657
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: PT01117, Neutral cholesterol ester hydrolase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000314 HEK293T/17 Homo sapiens (Human)  2
1
IC50 = 2200 nM
   TI
   LI
   LO
   TS
2
IC50 = 37000 nM
   TI
   LI
   LO
   TS