Juglone
Inhibitor information
- CovInDB Inhibitor
- CI000005
- Name
- Juglone
- Molecular Formula
- C10H6O3
- Molecular Weight
- 174.15 g/mol
- Structure
-
- IUPAC Name
- 5-hydroxynaphthalene-1,4-dione
- InChI
- InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
- InChI Key
- KQPYUDDGWXQXHS-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)c2c(O)cccc21
- Cocrystal structures
- 6BV5 6BV6 6BV8 6BV9
Calculated Properties
- Molecular Weight
-
174.15 g/mol
Computed by RDKit
- logP
-
1.93
Computed by ALOGPS
- logS
-
-1.92
Computed by ALOGPS
- Heavy Atom Count
-
13
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
54.37 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.