Compound information
- Natural Products
- ZC313040
- Molecular Formula
- C14H13N3O3
- Molecular Weight
- 271.095691276 g/mol
- Structure
-
- IUPAC Name
- [(2S)-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-/m0/s1
- InChI Key
- DSPVEPXSXVVWTF-NSHDSACASA-N
- SMILES
- O=C([C@@H]1CO1)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC001875372367
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 | 1.338 |
| LogS | -1.965 | LogD | 1.655 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.069 | Pgp substrate | 0.012 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.114 | Caco-2 | -4.32 |
| MDCK | -4.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.863 | PPB | 66.827 |
| VD | 2.111 | Fu | 0.955 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.569 |
| CYP2A6 substrate | 0.464 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.581 | CYP2C19 substrate | 0.619 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.433 |
| CYP2C9 substrate | 0.856 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.694 | CYP2E1 substrate | 0.101 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.941 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.329 | CL | 9.541 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.751 |
| Mutagenicity | 0.993 | Rat Oral Acute Toxicity | 0.355 |
| FDAMDD | 0.176 | Skin Sensitization | 0.364 |
| Carcinogenicity | 0.514 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.834 | Respiratory Toxicity | 0.907 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.75 | IGC50 | 2.618 |
| LC50FM | 3.065 | LC50DM | 2.483 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.674 |
| NR-AhR | 0.552 | NR-Aromatase | 0.408 |
| NR-ER | 0.549 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.329 | SR-ARE | 0.929 |
| SR-ATAD5 | 0.78 | SR-HSE | 0.321 |
| SR-MMP | 0.009 | SR-p53 | 0.619 |
Similar covalent drugs
No similar covalent drugs found for this compound.