General Information of the Compound
Compound ID
CP0046638
Compound Name
2-(3-Hydroxy-phenyl)-ethyl-ammonium
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Structure
Formula
C8H11NO
Molecular Weight
137.182
Canonical SMILES
NCCc1cccc(O)c1
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InChI
InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2
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InChIKey
GHFGJTVYMNRGBY-UHFFFAOYSA-N
Physicochemical Property
logP
0.8934
Rotatable Bonds
2
Heavy Atom Count
10
Polar Areas
46.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
10

"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: 11492
SID: 15170736
ChEMBL ID
CHEMBL145584
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: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 339 nM
   TI
   LI
   LO
   TS
2
EC50 = 1740 nM
   TI
   LI
   LO
   TS