1-(4-octylphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-one
Inhibitor information
- CovInDB Inhibitor
- CI005035
- Name
- 1-(4-octylphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-one
- Molecular Formula
- C24H30N4O2
- Molecular Weight
- 406.2368762 g/mol
- Structure
-
- IUPAC Name
- 1-(4-octylphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-one
- InChI
- InChI=1S/C24H30N4O2/c1-2-3-4-5-6-8-11-20-14-16-23(17-15-20)30-19-22(29)18-28-26-24(25-27-28)21-12-9-7-10-13-21/h7,9-10,12-17H,2-6,8,11,18-19H2,1H3
- InChI Key
- OXSOPRHRVQMPBS-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccccc3)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
406.2368762 g/mol
Computed by RDKit
- logP
-
5.829
Computed by ALOGPS
- logS
-
-5.979
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
13
Computed by RDKit
- Topological Polar Surface Area
-
69.9 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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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.