Compound information
- Natural Products
- ZC756145
- Molecular Formula
- C10H7F4NO2
- Molecular Weight
- 249.041291344 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-N-(4-fluorophenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C10H7F4NO2/c11-6-1-3-7(4-2-6)15-9(17)5-8(16)10(12,13)14/h1-4H,5H2,(H,15,17)
- InChI Key
- DKZOYNULKPAGIK-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)Nc1ccc(F)cc1
- Source
- ZINC000100645654
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.948 |
| LogS | -2.685 | LogD | 2.009 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.43 | Pgp substrate | 0.006 |
| HIA | 0.975 | F20 % | 0.992 |
| F30 % | 0.955 | Caco-2 | -4.737 |
| MDCK | -4.69 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 44.409 |
| VD | 1.645 | Fu | 1.159 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.734 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.739 | CYP2C9 inhibitor | 0.167 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.353 | CYP2E1 substrate | 0.568 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.729 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.32 | CL | 12.937 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.645 |
| FDAMDD | 0.481 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.99 |
| Eye Irritation | 0.722 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.312 | IGC50 | 2.947 |
| LC50FM | 3.961 | LC50DM | 5.636 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.836 | NR-Aromatase | 0.079 |
| NR-ER | 0.638 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.831 | SR-ARE | 0.156 |
| SR-ATAD5 | 0.53 | SR-HSE | 0.136 |
| SR-MMP | 0.85 | SR-p53 | 0.745 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.