2-hydroxynaphthalene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI007065
- Name
- 2-hydroxynaphthalene-1,4-dione
- Molecular Formula
- C10H6O3
- Molecular Weight
- 174.0316941 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxynaphthalene-1,4-dione
- InChI
- InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
- InChI Key
- CSFWPUWCSPOLJW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(O)C(=O)c2ccccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
174.0316941 g/mol
Computed by RDKit
- logP
-
0.99
Computed by ALOGPS
- logS
-
-1.99
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
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.