2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazole-5-carboxylic acid
Inhibitor information
- CovInDB Inhibitor
- CI005048
- Name
- 2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazole-5-carboxylic acid
- Molecular Formula
- C19H26N4O4
- Molecular Weight
- 374.1954053 g/mol
- Structure
-
- IUPAC Name
- 2-[3-(4-octylphenoxy)-2-oxo-propyl]tetrazole-5-carboxylic acid
- InChI
- InChI=1S/C19H26N4O4/c1-2-3-4-5-6-7-8-15-9-11-17(12-10-15)27-14-16(24)13-23-21-18(19(25)26)20-22-23/h9-12H,2-8,13-14H2,1H3,(H,25,26)
- InChI Key
- WXVZXCCYJFBRBI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccc(OCC(=O)Cn2nnc(C(=O)O)n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
374.1954053 g/mol
Computed by RDKit
- logP
-
3.927
Computed by ALOGPS
- logS
-
-3.556
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
13
Computed by RDKit
- Topological Polar Surface Area
-
107.2 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.