Compound information
- Natural Products
- ZC1728851
- Molecular Formula
- C13H9F3N2O2
- Molecular Weight
- 282.061612188 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(trifluoromethyl)phenyl]isoxazol-5-yl]prop-2-enamide
- InChI
- InChI=1S/C13H9F3N2O2/c1-2-11(19)17-12-7-10(18-20-12)8-3-5-9(6-4-8)13(14,15)16/h2-7H,1H2,(H,17,19)
- InChI Key
- KCCOGUHKXQQDCR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(-c2ccc(C(F)(F)F)cc2)no1
- Source
- ZINC000863971226
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 3.525 |
| LogS | -4.62 | LogD | 3.777 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.008 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.956 | Caco-2 | -4.465 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 96.365 |
| VD | 1.163 | Fu | 1.706 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.806 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.539 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.545 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.128 | CL | 9.847 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.054 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.122 |
| FDAMDD | 0.462 | Skin Sensitization | 0.017 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.461 | Respiratory Toxicity | 0.664 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.184 | IGC50 | 3.745 |
| LC50FM | 5.726 | LC50DM | 6.68 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.432 | NR-AR-LBD | 0.371 |
| NR-AhR | 0.547 | NR-Aromatase | 0.243 |
| NR-ER | 0.701 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.94 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.673 | SR-HSE | 0.39 |
| SR-MMP | 0.738 | SR-p53 | 0.88 |
Similar covalent drugs
No similar covalent drugs found for this compound.