General Information of the Compound
Compound ID
CP0437309
Compound Name
4-(1-methyl-6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol
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Structure
Formula
C14H12N2O3
Molecular Weight
256.261
Canonical SMILES
Cn1nc(-c2ccc(O)cc2O)c2ccc(O)cc12
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InChI
InChI=1S/C14H12N2O3/c1-16-12-6-8(17)2-4-10(12)14(15-16)11-5-3-9(18)7-13(11)19/h2-7,17-19H,1H3
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InChIKey
MQBPSWJRXFMOOV-UHFFFAOYSA-N
Physicochemical Property
logP
2.3571
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
78.51
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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).

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PubChem ID
CID: 135454762
SID: 16510382
ChEMBL ID
CHEMBL375334
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
CL000622 HAECT-1 Homo sapiens (Human)  2
1
EC50 = 3715 nM
   TI
   LI
   LO
   TS
2
IC50 = 622 nM
   TI
   LI
   LO
   TS