5-Cyclopentyloxynaphthalene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI001605
- Name
- 5-Cyclopentyloxynaphthalene-1,4-dione
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.27 g/mol
- Structure
-
- IUPAC Name
- 5-(cyclopentoxy)naphthalene-1,4-dione
- InChI
- InChI=1S/C15H14O3/c16-12-8-9-13(17)15-11(12)6-3-7-14(15)18-10-4-1-2-5-10/h3,6-10H,1-2,4-5H2
- InChI Key
- MLNIWSKZPKTBPD-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)c2c(OC3CCCC3)cccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
242.27 g/mol
Computed by RDKit
- logP
-
2.91
Computed by ALOGPS
- logS
-
-3.95
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
43.37 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.