General Information of the Compound
Compound ID
CP0849287
Compound Name
trans-[2-(2,6-Difluorophenyl)cyclopropyl]methylamine Hydrochloride
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Structure
Formula
C10H12ClF2N
Molecular Weight
219.662
Canonical SMILES
Cl.NC[C@H]1C[C@@H]1c1c(F)cccc1F
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InChI
InChI=1S/C10H11F2N.ClH/c11-8-2-1-3-9(12)10(8)7-4-6(7)5-13;/h1-3,6-7H,4-5,13H2;1H/t6-,7+;/m1./s1
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InChIKey
ZUNMYZYZEKBQRE-HHQFNNIRSA-N
Physicochemical Property
logP
2.4488
Rotatable Bonds
2
Heavy Atom Count
14
Polar Areas
26.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
14

"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: 44573015
ChEMBL ID
CHEMBL498863
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3342 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 87 nM
   TI
   LI
   LO
   TS