Compound information
- Natural Products
- ZC1137622
- Molecular Formula
- C11H10ClF3N2O2
- Molecular Weight
- 294.0382899 g/mol
- Structure
-
- IUPAC Name
- N-[4-acetamido-2-(trifluoromethyl)phenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C11H10ClF3N2O2/c1-6(18)16-7-2-3-9(17-10(19)5-12)8(4-7)11(13,14)15/h2-4H,5H2,1H3,(H,16,18)(H,17,19)
- InChI Key
- HPHWDPIGOKSTAL-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(NC(=O)CCl)c(C(F)(F)F)c1
- Source
- ZINC000037389639
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 1.855 |
| LogS | -3.127 | LogD | 2.324 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.921 | Pgp substrate | 0.061 |
| HIA | 0.96 | F20 % | 0.974 |
| F30 % | 0.97 | Caco-2 | -5.376 |
| MDCK | -4.669 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.927 | PPB | 84.206 |
| VD | 4.378 | Fu | 1.133 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.837 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.824 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.687 | CYP2E1 substrate | 0.704 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.158 | CL | 10.437 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.154 | Rat Oral Acute Toxicity | 0.598 |
| FDAMDD | 0.389 | Skin Sensitization | 0.946 |
| Carcinogenicity | 0.098 | Eye Corrosion | 0.073 |
| Eye Irritation | 0.206 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.87 | IGC50 | 3.25 |
| LC50FM | 4.105 | LC50DM | 4.579 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.487 | NR-AR-LBD | 0.421 |
| NR-AhR | 0.768 | NR-Aromatase | 0.096 |
| NR-ER | 0.54 | NR-ER-LBD | 0.578 |
| NR-PPAR-gamma | 0.948 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.751 | SR-HSE | 0.823 |
| SR-MMP | 0.603 | SR-p53 | 0.94 |
Similar covalent drugs
No similar covalent drugs found for this compound.