Compound information
- Natural Products
- ZC164789
- Molecular Formula
- C9H8ClNO2
- Molecular Weight
- 197.024356176 g/mol
- Structure
-
- IUPAC Name
- N-(2-chloroacetyl)benzamide
- InChI
- InChI=1S/C9H8ClNO2/c10-6-8(12)11-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13)
- InChI Key
- ZDAYXLBYGPADRK-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NC(=O)c1ccccc1
- Source
- ZINC000003316212
Warheads
- Halohydrocarbon
-
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 | 46.17 Å2 | LogP | 1.116 |
| LogS | -2.2 | LogD | 0.933 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.39 | Pgp substrate | 0.004 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.96 | Caco-2 | -4.886 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 62.132 |
| VD | 0.579 | Fu | 0.506 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.74 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.864 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.119 | CYP2C19 substrate | 0.668 |
| CYP2C8 substrate | 0.552 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.115 | CYP2E1 substrate | 0.729 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.901 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.745 | CL | 5.238 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.217 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.311 |
| FDAMDD | 0.029 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.944 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.719 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.252 | IGC50 | 2.908 |
| LC50FM | 3.577 | LC50DM | 3.635 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.164 | NR-AR-LBD | 0.465 |
| NR-AhR | 0.023 | NR-Aromatase | 0.067 |
| NR-ER | 0.271 | NR-ER-LBD | 0.554 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.971 |
| SR-ATAD5 | 0.842 | SR-HSE | 0.663 |
| SR-MMP | 0.028 | SR-p53 | 0.855 |
Similar covalent drugs
No similar covalent drugs found for this compound.