Compound information
- Natural Products
- ZC754843
- Molecular Formula
- C11H10F3NO2
- Molecular Weight
- 245.06636322 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-3-oxo-N-(p-tolyl)butanamide
- InChI
- InChI=1S/C11H10F3NO2/c1-7-2-4-8(5-3-7)15-10(17)6-9(16)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
- InChI Key
- XPVCNMMEYDYDTM-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CC(=O)C(F)(F)F)cc1
- Source
- ZINC000100645481
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 2.141 |
| LogS | -2.928 | LogD | 2.198 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.67 | Pgp substrate | 0.012 |
| HIA | 0.975 | F20 % | 0.99 |
| F30 % | 0.937 | Caco-2 | -4.732 |
| MDCK | -4.653 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.956 | PPB | 43.704 |
| VD | 1.621 | Fu | 1.284 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.956 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.625 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.782 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.334 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.371 | CYP2E1 substrate | 0.569 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.636 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.462 | CL | 13.07 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.415 |
| FDAMDD | 0.254 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.431 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.814 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.213 | IGC50 | 2.961 |
| LC50FM | 3.828 | LC50DM | 4.657 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.837 | NR-Aromatase | 0.061 |
| NR-ER | 0.648 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.821 | SR-ARE | 0.089 |
| SR-ATAD5 | 0.524 | SR-HSE | 0.143 |
| SR-MMP | 0.864 | SR-p53 | 0.718 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.