Thymoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000029
- Name
- Thymoquinone
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2 g/mol
- Structure
-
- IUPAC Name
- 2-isopropyl-5-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
- InChI Key
- KEQHJBNSCLWCAE-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)C(C(C)C)=CC1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
164.2 g/mol
Computed by RDKit
- logP
-
2
Computed by ALOGPS
- logS
-
-1.95
Computed by ALOGPS
- Heavy Atom Count
-
12
Computed by RDKit
- Ring Count
-
1
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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