Compound information
- Natural Products
- ZC762996
- Molecular Formula
- C9H6ClFN2O
- Molecular Weight
- 212.015268712 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-fluoro-phenyl)-2-cyano-acetamide
- InChI
- InChI=1S/C9H6ClFN2O/c10-7-2-1-6(5-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
- InChI Key
- GYTWEAORAFAWFB-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(Cl)c(F)c1
- Source
- ZINC000042320245
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 1.971 |
| LogS | -2.923 | LogD | 2.254 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.697 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.962 | Caco-2 | -4.731 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 83.148 |
| VD | 1.0 | Fu | 0.493 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.472 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.138 |
| CYP2D6 substrate | 0.738 | CYP2E1 substrate | 0.803 |
| CYP3A4 inhibitor | 0.221 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.41 | CL | 10.977 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.152 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.525 |
| FDAMDD | 0.582 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.313 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.484 | IGC50 | 3.598 |
| LC50FM | 3.704 | LC50DM | 5.696 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.201 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.886 | NR-Aromatase | 0.051 |
| NR-ER | 0.254 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.515 | SR-ARE | 0.077 |
| SR-ATAD5 | 0.593 | SR-HSE | 0.182 |
| SR-MMP | 0.035 | SR-p53 | 0.596 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.