2,5-Dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI001696
- Name
- 2,5-Dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.27 g/mol
- Structure
-
- IUPAC Name
- 2,5-dimethoxy-3-(p-tolyl)-1,4-benzoquinone
- InChI
- InChI=1S/C15H14O4/c1-9-4-6-10(7-5-9)13-14(17)12(18-2)8-11(16)15(13)19-3/h4-8H,1-3H3
- InChI Key
- AUNCUSDKLCMPSK-UHFFFAOYSA-N
- Canonical SMILES
- COC1=CC(=O)C(OC)=C(c2ccc(C)cc2)C1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
258.27 g/mol
Computed by RDKit
- logP
-
2.18
Computed by ALOGPS
- logS
-
-4.13
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
52.6 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 |
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