Compound information
- Natural Products
- ZC1070382
- Molecular Formula
- C10H7F4NO
- Molecular Weight
- 233.046376724 g/mol
- Structure
-
- IUPAC Name
- N-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H7F4NO/c1-2-9(16)15-6-3-4-7(8(11)5-6)10(12,13)14/h2-5H,1H2,(H,15,16)
- InChI Key
- RQOAHKQSGJQVNN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(F)(F)F)c(F)c1
- Source
- ZINC001336706394
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.266 |
| LogS | -3.573 | LogD | 3.473 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.848 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.473 |
| MDCK | -4.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.112 | PPB | 92.643 |
| VD | 1.62 | Fu | 1.48 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.75 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.895 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.162 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.333 |
| CYP2D6 substrate | 0.847 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.157 | CL | 12.108 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.16 |
| FDAMDD | 0.799 | Skin Sensitization | 0.173 |
| Carcinogenicity | 0.073 | Eye Corrosion | 0.664 |
| Eye Irritation | 0.898 | Respiratory Toxicity | 0.641 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.584 | IGC50 | 3.637 |
| LC50FM | 5.029 | LC50DM | 6.774 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.417 | NR-Aromatase | 0.176 |
| NR-ER | 0.461 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.806 |
| SR-ATAD5 | 0.509 | SR-HSE | 0.189 |
| SR-MMP | 0.527 | SR-p53 | 0.845 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.