General Information of the Compound
Compound ID
CP0440510
Compound Name
(1R,3S)-N-methyl-3-(2-methylphenoxy)-N-propan-2-yl-2,3-dihydro-1H-inden-1-amine
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Structure
Formula
C20H25NO
Molecular Weight
295.426
Canonical SMILES
CC(C)N(C)[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc12
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InChI
InChI=1S/C20H25NO/c1-14(2)21(4)18-13-20(17-11-7-6-10-16(17)18)22-19-12-8-5-9-15(19)3/h5-12,14,18,20H,13H2,1-4H3/t18-,20+/m1/s1
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InChIKey
KMLPWAMYQIJTNH-QUCCMNQESA-N
Physicochemical Property
logP
4.90012
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 44560673
ChEMBL ID
CHEMBL486237
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 > 10000 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 = 1100 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