Compound information
- Natural Products
- ZC723478
- Molecular Formula
- C9H7ClN2O
- Molecular Weight
- 194.024690524 g/mol
- Structure
-
- IUPAC Name
- N-(3-chlorophenyl)-2-cyano-acetamide
- InChI
- InChI=1S/C9H7ClN2O/c10-7-2-1-3-8(6-7)12-9(13)4-5-11/h1-3,6H,4H2,(H,12,13)
- InChI Key
- JHGKLDZJAHYJIP-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1cccc(Cl)c1
- Source
- ZINC000000043859
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 | 1.743 |
| LogS | -2.783 | LogD | 2.113 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.926 | Pgp substrate | 0.953 |
| HIA | 0.957 | F20 % | 0.991 |
| F30 % | 0.939 | Caco-2 | -4.705 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 84.203 |
| VD | 0.65 | Fu | 0.645 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.671 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.135 |
| CYP2C9 substrate | 0.542 | CYP2D6 inhibitor | 0.837 |
| CYP2D6 substrate | 0.866 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.376 | CYP3A4 substrate | 0.637 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.634 | CL | 10.103 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.427 |
| FDAMDD | 0.396 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.814 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.087 | IGC50 | 3.303 |
| LC50FM | 3.482 | LC50DM | 4.29 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.619 | NR-Aromatase | 0.044 |
| NR-ER | 0.243 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.453 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.517 | SR-HSE | 0.103 |
| SR-MMP | 0.014 | SR-p53 | 0.181 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.