Compound information
- Natural Products
- ZC802774
- Molecular Formula
- C12H12F3NO4
- Molecular Weight
- 291.071842524 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dimethoxyphenyl)-4,4,4-trifluoro-3-oxo-butanamide
- InChI
- InChI=1S/C12H12F3NO4/c1-19-8-3-7(4-9(5-8)20-2)16-11(18)6-10(17)12(13,14)15/h3-5H,6H2,1-2H3,(H,16,18)
- InChI Key
- SJSSCIMCTGPUNL-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CC(=O)C(F)(F)F)cc(OC)c1
- Source
- ZINC000100645498
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 2.029 |
| LogS | -3.39 | LogD | 2.235 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.228 | Pgp substrate | 0.004 |
| HIA | 0.981 | F20 % | 0.979 |
| F30 % | 0.893 | Caco-2 | -4.846 |
| MDCK | -4.864 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.813 | PPB | 70.173 |
| VD | 1.161 | Fu | 0.93 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.543 | CYP2B6 substrate | 0.543 |
| CYP2C19 inhibitor | 0.85 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.51 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.457 |
| CYP2D6 substrate | 0.337 | CYP2E1 substrate | 0.321 |
| CYP3A4 inhibitor | 0.885 | CYP3A4 substrate | 0.89 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.846 | CL | 11.926 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.241 | Rat Oral Acute Toxicity | 0.43 |
| FDAMDD | 0.665 | Skin Sensitization | 0.873 |
| Carcinogenicity | 0.598 | Eye Corrosion | 0.398 |
| Eye Irritation | 0.786 | Respiratory Toxicity | 0.775 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.905 | IGC50 | 3.379 |
| LC50FM | 3.94 | LC50DM | 5.645 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.649 | NR-Aromatase | 0.122 |
| NR-ER | 0.698 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.616 | SR-ARE | 0.243 |
| SR-ATAD5 | 0.64 | SR-HSE | 0.108 |
| SR-MMP | 0.336 | SR-p53 | 0.697 |
Similar covalent drugs
No similar covalent drugs found for this compound.