3-Bromo-5-phenyl-4,5-dihydroisoxazole
Inhibitor information
- CovInDB Inhibitor
- CI000654
- Name
- 3-Bromo-5-phenyl-4,5-dihydroisoxazole
- Molecular Formula
- C9H8BrNO
- Molecular Weight
- 226.07 g/mol
- Structure
-
- IUPAC Name
- 3-bromo-5-phenyl-4,5-dihydroisoxazole
- InChI
- InChI=1S/C9H8BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2
- InChI Key
- LNXKJBBQEFYTQV-UHFFFAOYSA-N
- Canonical SMILES
- BrC1=NOC(c2ccccc2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
226.07 g/mol
Computed by RDKit
- logP
-
2.5
Computed by ALOGPS
- logS
-
-3.04
Computed by ALOGPS
- Heavy Atom Count
-
12
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
-
1
Computed by RDKit
- Topological Polar Surface Area
-
21.59 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.