Compound information
- Natural Products
- ZC462505
- Molecular Formula
- C14H13N3O2
- Molecular Weight
- 255.100776656 g/mol
- Structure
-
- IUPAC Name
- 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C14H13N3O2/c1-2-12(18)17-8-11(9-17)14-15-13(16-19-14)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
- InChI Key
- ITUTXXSMFFBSJE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC001120461092
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.23 Å2 | LogP | 1.89 |
| LogS | -2.886 | LogD | 2.336 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.084 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.17 | Caco-2 | -4.337 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.927 | PPB | 79.646 |
| VD | 1.625 | Fu | 1.627 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.212 | CYP1A2 substrate | 0.549 |
| CYP2A6 substrate | 0.448 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.577 |
| CYP2C8 substrate | 0.513 | CYP2C9 inhibitor | 0.494 |
| CYP2C9 substrate | 0.103 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.741 | CYP2E1 substrate | 0.175 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.755 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.432 | CL | 8.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.202 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.375 |
| FDAMDD | 0.266 | Skin Sensitization | 0.627 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.916 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.192 | IGC50 | 3.334 |
| LC50FM | 4.293 | LC50DM | 4.489 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.254 | NR-AR-LBD | 0.815 |
| NR-AhR | 0.185 | NR-Aromatase | 0.057 |
| NR-ER | 0.617 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.886 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.803 | SR-HSE | 0.612 |
| SR-MMP | 0.012 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.