5,8-Dihydroxy-1,4-naphthoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000028
- Name
- 5,8-Dihydroxy-1,4-naphthoquinone
- Molecular Formula
- C10H6O4
- Molecular Weight
- 190.15 g/mol
- Structure
-
- IUPAC Name
- 5,8-dihydroxynaphthalene-1,4-dione
- InChI
- InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
- InChI Key
- RQNVIKXOOKXAJQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)c2c(O)ccc(O)c21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
190.15 g/mol
Computed by RDKit
- logP
-
1.93
Computed by ALOGPS
- logS
-
-1.81
Computed by ALOGPS
- Heavy Atom Count
-
14
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
74.6 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.