General Information of the Compound
Compound ID
CP0366161
Compound Name
4-[N-(2-chlorophenyl)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
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Structure
Formula
C19H14ClNO2
Molecular Weight
323.779
Canonical SMILES
Oc1ccc(cc1)C(=Nc1ccccc1Cl)c1ccc(O)cc1
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InChI
InChI=1S/C19H14ClNO2/c20-17-3-1-2-4-18(17)21-19(13-5-9-15(22)10-6-13)14-7-11-16(23)12-8-14/h1-12,22-23H
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InChIKey
KCIOZMOTULBIRT-UHFFFAOYSA-N
Physicochemical Property
logP
4.9203
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
52.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 136046131
ChEMBL ID
CHEMBL3234617
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 1 nM
   TI
   LI
   LO
   TS
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 19 nM
   TI
   LI
   LO
   TS