General Information of the Compound
Compound ID
CP0455936
Compound Name
(2S,3S)-2-[alpha-(2-(2-Fluoroethyl)phenoxy)phenylmethyl]morpholine
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Structure
Formula
C19H22FNO2
Molecular Weight
315.388
Canonical SMILES
FCCc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
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InChI
InChI=1S/C19H22FNO2/c20-11-10-15-6-4-5-9-17(15)23-19(16-7-2-1-3-8-16)18-14-21-12-13-22-18/h1-9,18-19,21H,10-14H2/t18-,19-/m0/s1
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InChIKey
MCNALKIPDZCJNZ-OALUTQOASA-N
Physicochemical Property
logP
3.3071
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 25188212
SID: 57296017
ChEMBL ID
CHEMBL466187
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: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3.14 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 430 nM
   TI
   LI
   LO
   TS