2-(4-Methylphenyl)-1,4-naphthoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000433
- Name
- 2-(4-Methylphenyl)-1,4-naphthoquinone
- Molecular Formula
- C17H12O2
- Molecular Weight
- 248.27 g/mol
- Structure
-
- IUPAC Name
- 2-(p-tolyl)naphthalene-1,4-dione
- InChI
- InChI=1S/C17H12O2/c1-11-6-8-12(9-7-11)15-10-16(18)13-4-2-3-5-14(13)17(15)19/h2-10H,1H3
- InChI Key
- RIIHJPZVLFBVPJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C2=CC(=O)c3ccccc3C2=O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
248.27 g/mol
Computed by RDKit
- logP
-
3.77
Computed by ALOGPS
- logS
-
-4.76
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.