General Information of the Compound
Compound ID
CP0667134
Compound Name
1-[2-(4-Methoxy-phenylsulfanyl)-5-methyl-phenyl]-piperazine hydrochloride
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Structure
Formula
C18H23ClN2OS
Molecular Weight
350.915
Canonical SMILES
COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1.Cl
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InChI
InChI=1S/C18H22N2OS.ClH/c1-14-3-8-18(17(13-14)20-11-9-19-10-12-20)22-16-6-4-15(21-2)5-7-16;/h3-8,13,19H,9-12H2,1-2H3;1H
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InChIKey
OIMAWSBVYIVFBR-UHFFFAOYSA-N
Physicochemical Property
logP
3.98622
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
24.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 53237429
SID: 124346761
ChEMBL ID
CHEMBL2205037
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02227, 5-hydroxytryptamine receptor 3A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 190 nM
   TI
   LI
   LO
   TS