Compound information
- Natural Products
- ZC1068206
- Molecular Formula
- C9H6Cl2N2O
- Molecular Weight
- 227.985718172 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(3,4-dichlorophenyl)acetamide
- InChI
- InChI=1S/C9H6Cl2N2O/c10-7-2-1-6(5-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
- InChI Key
- HXXDPDIVNQZPCJ-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000000168222
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 | 2.5 |
| LogS | -3.203 | LogD | 2.622 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.49 |
| HIA | 0.958 | F20 % | 0.99 |
| F30 % | 0.959 | Caco-2 | -4.688 |
| MDCK | -4.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 92.931 |
| VD | 0.915 | Fu | 0.636 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.602 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.813 | CYP2C9 inhibitor | 0.205 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.37 |
| CYP2D6 substrate | 0.744 | CYP2E1 substrate | 0.804 |
| CYP3A4 inhibitor | 0.423 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.497 | CL | 10.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.249 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.491 |
| FDAMDD | 0.485 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.648 |
| Eye Irritation | 0.957 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.468 | IGC50 | 4.2 |
| LC50FM | 3.95 | LC50DM | 5.045 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.909 | NR-Aromatase | 0.057 |
| NR-ER | 0.274 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.616 | SR-ARE | 0.32 |
| SR-ATAD5 | 0.64 | SR-HSE | 0.398 |
| SR-MMP | 0.169 | SR-p53 | 0.742 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.