General Information of the Compound
Compound ID
CP0398788
Compound Name
N-methyl-1-[(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methanamine
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Structure
Formula
C18H21NO2
Molecular Weight
283.371
Canonical SMILES
CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1C
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InChI
InChI=1S/C18H21NO2/c1-13-7-3-5-9-16(13)21-18-14(11-19-2)12-20-17-10-6-4-8-15(17)18/h3-10,14,18-19H,11-12H2,1-2H3/t14-,18-/m0/s1
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InChIKey
AROKURNCLIVVKP-KSSFIOAISA-N
Physicochemical Property
logP
3.34312
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 44587483
ChEMBL ID
CHEMBL498142
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 = 370 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 = 2800 nM
   TI
   LI
   LO
   TS