Compound information
- Natural Products
- ZC723977
- Molecular Formula
- C9H7ClN2O
- Molecular Weight
- 194.024690524 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-2-cyano-acetamide
- InChI
- InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
- InChI Key
- FLLVVAHFEBGZKD-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(Cl)cc1
- Source
- ZINC000000091625
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 1.626 |
| LogS | -2.915 | LogD | 1.957 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.91 | Pgp substrate | 0.903 |
| HIA | 0.956 | F20 % | 0.983 |
| F30 % | 0.876 | Caco-2 | -4.697 |
| MDCK | -5.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 78.382 |
| VD | 0.656 | Fu | 0.481 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.514 |
| CYP2C19 inhibitor | 0.671 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.779 | CYP2E1 substrate | 0.616 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.816 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.513 | CL | 10.793 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.221 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.67 |
| FDAMDD | 0.348 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.71 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.072 | IGC50 | 3.486 |
| LC50FM | 3.431 | LC50DM | 4.726 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.845 | NR-Aromatase | 0.042 |
| NR-ER | 0.266 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.518 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.54 | SR-HSE | 0.134 |
| SR-MMP | 0.026 | SR-p53 | 0.589 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.