Compound information
- Natural Products
- ZC1086475
- Molecular Formula
- C10H8F3NO
- Molecular Weight
- 215.055798536 g/mol
- Structure
-
- IUPAC Name
- N-[2-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H8F3NO/c1-2-9(15)14-8-6-4-3-5-7(8)10(11,12)13/h2-6H,1H2,(H,14,15)
- InChI Key
- NHFXQZUVAMCIIX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C(F)(F)F
- Source
- ZINC000036334192
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.543 |
| LogS | -3.435 | LogD | 3.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.183 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.944 | Caco-2 | -4.562 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.299 | PPB | 86.141 |
| VD | 2.18 | Fu | 1.531 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.636 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.906 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.955 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.292 | CL | 11.421 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.889 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.701 | Skin Sensitization | 0.935 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.822 |
| Eye Irritation | 0.919 | Respiratory Toxicity | 0.507 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.997 | IGC50 | 3.407 |
| LC50FM | 4.216 | LC50DM | 6.124 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.426 | NR-Aromatase | 0.074 |
| NR-ER | 0.353 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.723 |
| SR-ATAD5 | 0.491 | SR-HSE | 0.135 |
| SR-MMP | 0.138 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.