Compound information
- Natural Products
- ZC1137146
- Molecular Formula
- C9H6ClF3N2O3
- Molecular Weight
- 282.001904392 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H6ClF3N2O3/c10-4-8(16)14-5-1-2-7(15(17)18)6(3-5)9(11,12)13/h1-3H,4H2,(H,14,16)
- InChI Key
- VXAJQPNTCDRWLF-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
- Source
- ZINC000005257068
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.24 Å2 | LogP | 2.584 |
| LogS | -3.503 | LogD | 2.586 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.14 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.977 | Caco-2 | -4.668 |
| MDCK | -4.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.05 | PPB | 94.531 |
| VD | 2.628 | Fu | 1.341 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.878 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.863 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.399 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.377 |
| CYP2D6 substrate | 0.593 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.168 | CL | 10.309 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.135 | Rat Oral Acute Toxicity | 0.783 |
| FDAMDD | 0.465 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.074 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.071 | IGC50 | 4.236 |
| LC50FM | 4.873 | LC50DM | 5.13 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.521 | NR-AR-LBD | 0.485 |
| NR-AhR | 0.892 | NR-Aromatase | 0.373 |
| NR-ER | 0.604 | NR-ER-LBD | 0.683 |
| NR-PPAR-gamma | 0.941 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.911 |
| SR-MMP | 0.936 | SR-p53 | 0.952 |
Similar covalent drugs
No similar covalent drugs found for this compound.