Compound information
- Natural Products
- ZC1091664
- Molecular Formula
- C10H8F3NO2
- Molecular Weight
- 231.050713156 g/mol
- Structure
-
- IUPAC Name
- N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H8F3NO2/c1-2-9(15)14-7-5-3-4-6-8(7)16-10(11,12)13/h2-6H,1H2,(H,14,15)
- InChI Key
- BLWSJFPDIMJVEC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1OC(F)(F)F
- Source
- ZINC000036334230
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.476 |
| LogS | -3.546 | LogD | 3.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.158 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.92 | Caco-2 | -4.576 |
| MDCK | -4.601 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.431 | PPB | 86.467 |
| VD | 1.429 | Fu | 1.702 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.832 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.557 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.822 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.377 | CL | 12.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.682 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.051 |
| FDAMDD | 0.413 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.095 |
| Eye Irritation | 0.546 | Respiratory Toxicity | 0.206 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.167 | IGC50 | 3.401 |
| LC50FM | 4.624 | LC50DM | 6.358 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.219 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.68 | NR-Aromatase | 0.183 |
| NR-ER | 0.373 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.786 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.232 |
| SR-MMP | 0.054 | SR-p53 | 0.832 |
Similar covalent drugs
No similar covalent drugs found for this compound.