General Information of the Compound
| Compound ID |
CP0465772
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-methyl-1-[(3R,4S)-4-(2-methylsulfanylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H21NO2S
|
||||||||||||||||||
| Molecular Weight |
315.438
|
||||||||||||||||||
| Canonical SMILES |
CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H21NO2S/c1-19-11-16-18(14-8-4-3-7-13(14)12-20-16)21-15-9-5-6-10-17(15)22-2/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AKOJURNFNIUCOV-AEFFLSMTSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter