Compound information
- Natural Products
- ZC765935
- Molecular Formula
- C12H10N2O2
- Molecular Weight
- 214.07422756 g/mol
- Structure
-
- IUPAC Name
- N-(3-isoxazol-3-ylphenyl)prop-2-enamide
- InChI
- InChI=1S/C12H10N2O2/c1-2-12(15)13-10-5-3-4-9(8-10)11-6-7-16-14-11/h2-8H,1H2,(H,13,15)
- InChI Key
- FKWRMFJIZGHGOP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(-c2ccon2)c1
- Source
- ZINC001120460762
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 2.755 |
| LogS | -3.426 | LogD | 2.764 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.015 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.551 | Caco-2 | -4.461 |
| MDCK | -4.721 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.647 | PPB | 72.175 |
| VD | 0.464 | Fu | 0.972 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.543 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.715 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.205 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.638 | CYP2E1 substrate | 0.681 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.893 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.549 | CL | 8.788 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.098 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.221 | Rat Oral Acute Toxicity | 0.191 |
| FDAMDD | 0.661 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.288 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.918 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.807 | IGC50 | 3.467 |
| LC50FM | 5.293 | LC50DM | 5.428 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.656 | NR-Aromatase | 0.054 |
| NR-ER | 0.708 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.893 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.311 |
| SR-MMP | 0.156 | SR-p53 | 0.779 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.