General Information of the Compound
Compound ID
CP0056017
Compound Name
α-CA inhibitor, 12
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Synonyms
1,2-benzenediol
1,2-dihydroxybenzene
120-80-9
2-hydroxyphenol
Benzene, o-dihydroxy-
C.I. Oxidation Base 26
CATECHOL
Catechin (phenol)
Catechol (phenol)
Durafur developer C
Fouramine PCH
Fourrine 68
Katechol
Oxyphenic acid
Pelagol Grey C
Phthalhydroquinone
Pyrocatechine
Pyrokatechin
Pyrokatechol
benzene-1,2-diol
benzenediol
o-Benzenediol
o-Dihydroxybenzene
o-Dioxybenzene
o-Diphenol
o-Hydroquinone
o-Hydroxyphenol
o-Phenylenediol
ortho-Dihydroxybenzene
ortho-Hydroxyphenol
pyrocatechin
pyrocatechol
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Structure
Formula
C6H6O2
Molecular Weight
110.112
Canonical SMILES
Oc1ccccc1O
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InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
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InChIKey
YCIMNLLNPGFGHC-UHFFFAOYSA-N
CAS
37349-32-9
16474-90-1
16474-89-8
12385-08-9
120-80-9
Physicochemical Property
logP
1.0978
Rotatable Bonds
0
Heavy Atom Count
8
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
8

"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: 289
SID: 15297046
ChEMBL ID
CHEMBL280998
DrugBank ID
DB02232
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 10322.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 10399.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CATECHOL )
Drug Name CATECHOL
Target(s)
Carbonic anhydrase IV (CA-IV)
 Target Info 
Inhibitor
Carbonic anhydrase II (CA-II)
 Target Info 
Inhibitor
Carbonic anhydrase XII (CA-XII)
 Target Info 
Inhibitor