General
Preferred name
Homocatechol
Synonyms
p-Methylcatechol ()
4-methylbenzene-1,2-diol ()
3,4-Dihydroxytoluene ()
4-Methylcatechol ()
P-Methylcatechol, 3,4-Dihydroxytoluene, Homocatechol ()
4-Methyl-1,2-Benzenediol ()
P&D ID
PD006950
CAS
452-86-8
Tags
available
drug candidate
Drug Status
experimental
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION 4-Methylcatechol is an intermediate in the degradation of some alkylbenzenes and an orally active suicide inhibitor of catechol 2,3-dioxygenase (C23O). 4-Methylcatechol induces apoptosis in melanoma cells through oxidative stress, but some studies have also shown that 4-Methylcatechol is carcinogenic. In addition, 4-Methylcatechol has antiplatelet and blood pressure-lowering activities. 4-Methylcatechol can also inhibit protein oxidation in beef but does not disulfide formation[1][2][3][4][5][6].
PRICE 29
DESCRIPTION 4-Methylcatechol inhibits catechol 1,2-dioxygenase. It is used to synthesize antimicrobial and antioxidant. (Enamine Bioactive Compounds)
DESCRIPTION 4-Methylcatechol (3,4-Dihydroxytoluene) is a metabolite of homoprotocatechuic acid. It is both a substrate and a suicide inhibitor of Catechol 2,3-dioxygenase. 4-Methylcatechol (3,4-Dihydroxytoluene) is known to induce the production of brain-derived neurotrophic factor (BDNF). Recent studies have suggested that a lack of brain-derived neurotrophic factor (BDNF) in the limbic system may cause neuropathic pain. (TargetMol Bioactive Compound Library)
Cell lines
0
Organisms
1
Compound Sets
6
Cayman Chemical Bioactives
36429
DrugBank
DB04120
Enamine Bioactive Compounds
EBC-48149
MedChem Express Bioactive Compound Library
HY-W012814
Selleckchem Bioactive Compound Library
4-methylcatechol
TargetMol Bioactive Compound Library
T4779
External IDs
41
Properties
(calculated by RDKit )
Molecular Weight
124.05
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
2
Rotatable Bonds
0
Ring Count
1
Aromatic Ring Count
1
cLogP
1.41
TPSA
40.46
Fraction CSP3
0.14
Chiral centers
0.0
Largest ring
6.0
QED
0.51
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
Catechol 2，3-Dioxygenase
Endogenous Metabolite
Apoptosis
Reactive Oxygen Species (ROS)
Reactive Oxygen Species
Pathway
Metabolism
Immunology/Inflammation
Metabolic Enzyme/Protease
NF-κB
NF-¦ÊB
Source data