Compound information
- Natural Products
- ZC1326178
- Molecular Formula
- C12H9ClN2O2
- Molecular Weight
- 248.035255208 g/mol
- Structure
-
- IUPAC Name
- N-[3-(2-chlorophenyl)isoxazol-5-yl]prop-2-enamide
- InChI
- InChI=1S/C12H9ClN2O2/c1-2-11(16)14-12-7-10(15-17-12)8-5-3-4-6-9(8)13/h2-7H,1H2,(H,14,16)
- InChI Key
- ZKAFUGVOSFZTSB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(-c2ccccc2Cl)no1
- Source
- ZINC000207577959
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 3.198 |
| LogS | -4.283 | LogD | 3.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.128 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.895 | Caco-2 | -4.442 |
| MDCK | -4.605 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.894 | PPB | 99.308 |
| VD | 0.528 | Fu | 1.772 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.637 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.182 |
| CYP2C9 substrate | 0.183 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.693 | CYP2E1 substrate | 0.703 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.366 | CL | 6.029 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.954 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.29 | Skin Sensitization | 0.651 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.779 | Respiratory Toxicity | 0.63 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.916 | IGC50 | 3.472 |
| LC50FM | 5.913 | LC50DM | 5.997 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.392 |
| NR-AhR | 0.89 | NR-Aromatase | 0.133 |
| NR-ER | 0.724 | NR-ER-LBD | 0.523 |
| NR-PPAR-gamma | 0.895 | SR-ARE | 0.955 |
| SR-ATAD5 | 0.806 | SR-HSE | 0.483 |
| SR-MMP | 0.823 | SR-p53 | 0.864 |
Similar covalent drugs
No similar covalent drugs found for this compound.