General Information of the Compound
Compound ID
CP0393058
Compound Name
(2S)-2-[(S)-(2-methylsulfanylphenoxy)-phenylmethyl]morpholine
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Structure
Formula
C18H21NO2S
Molecular Weight
315.438
Canonical SMILES
CSc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
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InChI
InChI=1S/C18H21NO2S/c1-22-17-10-6-5-9-15(17)21-18(14-7-3-2-4-8-14)16-13-19-11-12-20-16/h2-10,16,18-19H,11-13H2,1H3/t16-,18-/m0/s1
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InChIKey
ZWMWTNKSRCRPSI-WMZOPIPTSA-N
Physicochemical Property
logP
3.517
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 44457059
ChEMBL ID
CHEMBL272003
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 = 2.06 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 = 90.88 nM
   TI
   LI
   LO
   TS