General Information of the Compound
Compound ID
CP0388373
Compound Name
2-(2,6-Difluoro-4-hydroxyphenyl)ethylamine
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Structure
Formula
C8H9F2NO
Molecular Weight
173.162
Canonical SMILES
NCCc1c(F)cc(O)cc1F
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InChI
InChI=1S/C8H9F2NO/c9-7-3-5(12)4-8(10)6(7)1-2-11/h3-4,12H,1-2,11H2
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InChIKey
RWSBYJCYOKCTOS-UHFFFAOYSA-N
Physicochemical Property
logP
1.1716
Rotatable Bonds
2
Heavy Atom Count
12
Polar Areas
46.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
12

"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: 44578415
ChEMBL ID
CHEMBL450477
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)  1
1
EC50 = 767 nM
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