Compound information
- Natural Products
- ZC1659183
- Molecular Formula
- C10H6ClF3N2O
- Molecular Weight
- 262.012075152 g/mol
- Structure
-
- IUPAC Name
- N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-acetamide
- InChI
- InChI=1S/C10H6ClF3N2O/c11-7-3-6(10(12,13)14)4-8(5-7)16-9(17)1-2-15/h3-5H,1H2,(H,16,17)
- InChI Key
- DJNWXAKABDQHIG-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
- Source
- ZINC000044846004
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 2.939 |
| LogS | -3.583 | LogD | 3.184 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.988 |
| HIA | 0.97 | F20 % | 0.917 |
| F30 % | 0.968 | Caco-2 | -4.883 |
| MDCK | -4.817 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 90.676 |
| VD | 1.523 | Fu | 1.045 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.812 | CYP2B6 substrate | 0.48 |
| CYP2C19 inhibitor | 0.763 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.371 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.616 |
| CYP2D6 substrate | 0.181 | CYP2E1 substrate | 0.371 |
| CYP3A4 inhibitor | 0.747 | CYP3A4 substrate | 0.917 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.254 | CL | 10.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.245 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.573 |
| FDAMDD | 0.672 | Skin Sensitization | 0.954 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.315 |
| Eye Irritation | 0.897 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.771 | IGC50 | 3.925 |
| LC50FM | 3.833 | LC50DM | 6.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.816 | NR-Aromatase | 0.059 |
| NR-ER | 0.254 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.748 | SR-ARE | 0.084 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.147 |
| SR-MMP | 0.084 | SR-p53 | 0.738 |
Similar covalent drugs
No similar covalent drugs found for this compound.