General Information of the Compound
Compound ID
CP0824488
Compound Name
(R)-2-((R)-(4-fluoro-2-methylphenoxy)(phenyl)methyl)morpholine
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Structure
Formula
C18H20FNO2
Molecular Weight
301.361
Canonical SMILES
Cc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
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InChI
InChI=1S/C18H20FNO2/c1-13-11-15(19)7-8-16(13)22-18(14-5-3-2-4-6-14)17-12-20-9-10-21-17/h2-8,11,17-18,20H,9-10,12H2,1H3/t17-,18-/m1/s1
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InChIKey
CPNTXNSOEZESIH-QZTJIDSGSA-N
Physicochemical Property
logP
3.24262
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 44450184
ChEMBL ID
CHEMBL404956
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 950 nM
   TI
   LI
   LO
   TS
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 = 860 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 = 34 nM
   TI
   LI
   LO
   TS