Compound information
- Natural Products
- ZC1648989
- Molecular Formula
- C9H6Cl2F3NO
- Molecular Weight
- 270.977853832 g/mol
- Structure
-
- IUPAC Name
- 2,2-dichloro-N-[3-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H6Cl2F3NO/c10-7(11)8(16)15-6-3-1-2-5(4-6)9(12,13)14/h1-4,7H,(H,15,16)
- InChI Key
- IVMXNTACFUFRFU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)C(Cl)Cl
- Source
- ZINC000001722498
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.406 |
| LogS | -3.683 | LogD | 3.498 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.001 |
| HIA | 0.973 | F20 % | 0.983 |
| F30 % | 0.968 | Caco-2 | -4.821 |
| MDCK | -4.66 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.569 | PPB | 95.302 |
| VD | 2.852 | Fu | 1.618 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.89 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.989 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.927 |
| CYP2C9 substrate | 0.878 | CYP2D6 inhibitor | 0.974 |
| CYP2D6 substrate | 0.401 | CYP2E1 substrate | 0.93 |
| CYP3A4 inhibitor | 0.21 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.203 | CL | 10.682 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.115 |
| FDAMDD | 0.14 | Skin Sensitization | 0.053 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.963 |
| Eye Irritation | 0.383 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.647 | IGC50 | 3.471 |
| LC50FM | 4.71 | LC50DM | 6.304 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.397 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.857 | NR-Aromatase | 0.285 |
| NR-ER | 0.47 | NR-ER-LBD | 0.54 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.553 | SR-HSE | 0.191 |
| SR-MMP | 0.772 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.