Compound information
- Natural Products
- ZC315828
- Molecular Formula
- C14H13N3O3
- Molecular Weight
- 271.095691276 g/mol
- Structure
-
- IUPAC Name
- [(2R)-oxiran-2-yl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
- InChI
- InChI=1S/C14H13N3O3/c18-14(11-8-19-11)17-6-10(7-17)13-15-12(16-20-13)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t11-/m1/s1
- InChI Key
- DSPVEPXSXVVWTF-LLVKDONJSA-N
- SMILES
- O=C([C@H]1CO1)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC001875372366
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 71.76 Å2 | LogP | 1.372 |
| LogS | -2.371 | LogD | 1.663 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.01 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.136 | Caco-2 | -4.379 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.768 | PPB | 63.368 |
| VD | 1.928 | Fu | 1.073 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.044 | CYP1A2 substrate | 0.55 |
| CYP2A6 substrate | 0.466 | CYP2B6 substrate | 0.573 |
| CYP2C19 inhibitor | 0.802 | CYP2C19 substrate | 0.508 |
| CYP2C8 substrate | 0.49 | CYP2C9 inhibitor | 0.186 |
| CYP2C9 substrate | 0.171 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.173 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.413 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.378 | CL | 6.588 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.827 |
| Mutagenicity | 0.996 | Rat Oral Acute Toxicity | 0.279 |
| FDAMDD | 0.109 | Skin Sensitization | 0.191 |
| Carcinogenicity | 0.404 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.59 | Respiratory Toxicity | 0.868 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.494 | IGC50 | 2.477 |
| LC50FM | 1.861 | LC50DM | 1.705 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.421 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.547 | NR-Aromatase | 0.054 |
| NR-ER | 0.334 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.24 |
| SR-MMP | 0.008 | SR-p53 | 0.417 |
Similar covalent drugs
No similar covalent drugs found for this compound.