General Information of the Compound
Compound ID
CP0485061
Compound Name
(1R,4R)-4-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
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Structure
Formula
C17H19NO
Molecular Weight
253.345
Canonical SMILES
Cc1ccccc1O[C@@H]1CC[C@@H](N)c2ccccc12
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InChI
InChI=1S/C17H19NO/c1-12-6-2-5-9-16(12)19-17-11-10-15(18)13-7-3-4-8-14(13)17/h2-9,15,17H,10-11,18H2,1H3/t15-,17-/m1/s1
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InChIKey
WZVJYHZPOKMITP-NVXWUHKLSA-N
Physicochemical Property
logP
3.90872
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 44560714
ChEMBL ID
CHEMBL453321
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
IC50 = 1000 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
IC50 = 950 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
IC50 > 10000 nM
   TI
   LI
   LO
   TS