General Information of the Compound
Compound ID
CP0371978
Compound Name
2-(4-methoxyphenyl)-4H-chromene-4-thione
    Show/Hide
Synonyms
2-(4-methoxyphenyl)-4H-chromene-4-thione
2-(4-methoxyphenyl)chromene-4-thione
AC1LO0PS
BDBM50310182
CHEMBL607571
MolPort-019-767-607
ZINC1011200
    Show/Hide
Structure
Formula
C16H12O2S
Molecular Weight
268.337
Canonical SMILES
COc1ccc(cc1)-c1cc(=S)c2ccccc2o1
    Show/Hide
InChI
InChI=1S/C16H12O2S/c1-17-12-8-6-11(7-9-12)15-10-16(19)13-4-2-3-5-14(13)18-15/h2-10H,1H3
    Show/Hide
InChIKey
VNYCDMLKRQOQKQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.83789
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
22.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 1231330
SID: 16059994
ChEMBL ID
CHEMBL607571
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 480 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(4-methoxyphenyl)-4H-chromene-4-thione )
Drug Name 2-(4-methoxyphenyl)-4H-chromene-4-thione
Target(s)
Monoamine oxidase type B (MAO-B)
Inhibitor