General Information of the Compound
Compound ID
CP0869855
Compound Name
(S)-2-((S)-(4-chloro-2-methoxyphenoxy)(o-tolyl)methyl)morpholine
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Structure
Formula
C19H22ClNO3
Molecular Weight
347.842
Canonical SMILES
COc1cc(Cl)ccc1O[C@@H](c1ccccc1C)[C@@H]1CNCCO1
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InChI
InChI=1S/C19H22ClNO3/c1-13-5-3-4-6-15(13)19(18-12-21-9-10-23-18)24-16-8-7-14(20)11-17(16)22-2/h3-8,11,18-19,21H,9-10,12H2,1-2H3/t18-,19-/m0/s1
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InChIKey
QMMAMXVYCMLPGH-OALUTQOASA-N
Physicochemical Property
logP
3.76552
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
39.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 44450090
ChEMBL ID
CHEMBL264174
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 = 84 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 = 70 nM
   TI
   LI
   LO
   TS