Compound information
- Natural Products
- ZC794719
- Molecular Formula
- C11H10F3NO3
- Molecular Weight
- 261.06127784 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-N-(4-methoxyphenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C11H10F3NO3/c1-18-8-4-2-7(3-5-8)15-10(17)6-9(16)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
- InChI Key
- KTGZRPMKXRRNSK-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CC(=O)C(F)(F)F)cc1
- Source
- ZINC000100645496
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 1.752 |
| LogS | -2.818 | LogD | 1.91 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.217 | Pgp substrate | 0.01 |
| HIA | 0.969 | F20 % | 0.982 |
| F30 % | 0.848 | Caco-2 | -4.758 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.849 | PPB | 51.654 |
| VD | 1.308 | Fu | 0.971 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.515 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.758 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.141 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.43 | CYP2E1 substrate | 0.536 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.563 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.645 | CL | 13.294 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.299 |
| FDAMDD | 0.384 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.873 | Eye Corrosion | 0.882 |
| Eye Irritation | 0.849 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.379 | IGC50 | 3.006 |
| LC50FM | 3.859 | LC50DM | 4.918 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.394 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.76 | NR-Aromatase | 0.081 |
| NR-ER | 0.752 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.16 |
| SR-ATAD5 | 0.638 | SR-HSE | 0.135 |
| SR-MMP | 0.738 | SR-p53 | 0.771 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.