General Information of the Compound
Compound ID
CP0060300
Compound Name
2-adamantan-1-yl-1-(4-ethyl-piperazin-1-yl)-ethanone
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Structure
Formula
C18H30N2O
Molecular Weight
290.451
Canonical SMILES
CCN1CCN(CC1)C(=O)CC12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C18H30N2O/c1-2-19-3-5-20(6-4-19)17(21)13-18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16H,2-13H2,1H3
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InChIKey
MPSXHUCWQVICKL-UHFFFAOYSA-N
Physicochemical Property
logP
2.757
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 25236186
ChEMBL ID
CHEMBL393446
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4100 nM
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