Menadione
Inhibitor information
- CovInDB Inhibitor
- CI000007
- Name
- Menadione
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.18 g/mol
- Structure
-
- IUPAC Name
- 2-methylnaphthalene-1,4-dione
- InChI
- InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
- InChI Key
- MJVAVZPDRWSRRC-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)c2ccccc2C1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
172.18 g/mol
Computed by RDKit
- logP
-
1.91
Computed by ALOGPS
- logS
-
-2.53
Computed by ALOGPS
- Heavy Atom Count
-
13
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
34.14 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.