Compound information
- Natural Products
- ZC764889
- Molecular Formula
- C9H6ClFN2O
- Molecular Weight
- 212.015268712 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-fluoro-phenyl)-2-cyano-acetamide
- InChI
- InChI=1S/C9H6ClFN2O/c10-7-5-6(1-2-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
- InChI Key
- KRDXNYGEOLWCLC-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(F)c(Cl)c1
- Source
- ZINC000000167773
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 | 2.039 |
| LogS | -2.902 | LogD | 2.342 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.985 | Pgp substrate | 0.818 |
| HIA | 0.957 | F20 % | 0.989 |
| F30 % | 0.958 | Caco-2 | -4.738 |
| MDCK | -4.695 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 81.238 |
| VD | 0.88 | Fu | 0.469 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.588 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.16 |
| CYP2D6 substrate | 0.744 | CYP2E1 substrate | 0.803 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.4 | CL | 10.853 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.159 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.524 |
| FDAMDD | 0.46 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.319 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.374 | IGC50 | 3.608 |
| LC50FM | 3.72 | LC50DM | 5.693 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.89 | NR-Aromatase | 0.05 |
| NR-ER | 0.262 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.538 | SR-ARE | 0.101 |
| SR-ATAD5 | 0.612 | SR-HSE | 0.207 |
| SR-MMP | 0.047 | SR-p53 | 0.611 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.