General Information of the Compound
Compound ID
CP0482530
Compound Name
5-(4-hydroxy-2-methylphenyl)-1-methylpyrrole-2-carbonitrile
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Structure
Formula
C13H12N2O
Molecular Weight
212.252
Canonical SMILES
Cc1cc(O)ccc1-c1ccc(C#N)n1C
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InChI
InChI=1S/C13H12N2O/c1-9-7-11(16)4-5-12(9)13-6-3-10(8-14)15(13)2/h3-7,16H,1-2H3
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InChIKey
NOUSIANUWXKIJJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.5778
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
48.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
16

"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: 137651323
ChEMBL ID
CHEMBL4079377
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
EC50 = 94.8 nM
   TI
   LI
   LO
   TS
2
EC50 = 1550.9 nM
   TI
   LI
   LO
   TS
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
IC50 = 3.7 nM
   TI
   LI
   LO
   TS