Compound information
- Natural Products
- ZC164695
- Molecular Formula
- C8H8ClNO
- Molecular Weight
- 169.029441556 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-phenyl-acetamide
- InChI
- InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
- InChI Key
- VONWPEXRCLHKRJ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccccc1
- Source
- ZINC000000161137
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.421 |
| LogS | -2.071 | LogD | 1.724 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.002 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.964 | Caco-2 | -4.716 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 69.777 |
| VD | 0.675 | Fu | 0.428 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.878 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.569 | CYP2C19 substrate | 0.727 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.079 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.251 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.769 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.698 | CL | 11.858 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.448 | Rat Oral Acute Toxicity | 0.864 |
| FDAMDD | 0.053 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.192 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.599 | IGC50 | 3.212 |
| LC50FM | 3.696 | LC50DM | 4.476 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.322 | NR-AR-LBD | 0.419 |
| NR-AhR | 0.724 | NR-Aromatase | 0.077 |
| NR-ER | 0.613 | NR-ER-LBD | 0.585 |
| NR-PPAR-gamma | 0.905 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.852 | SR-HSE | 0.861 |
| SR-MMP | 0.12 | SR-p53 | 0.898 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.