Compound information
- Natural Products
- ZC262095
- Molecular Formula
- C10H9Cl2NO2
- Molecular Weight
- 245.001033888 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-chlorophenyl)-2-oxo-ethyl]acetamide
- InChI
- InChI=1S/C10H9Cl2NO2/c11-5-10(15)13-6-9(14)7-1-3-8(12)4-2-7/h1-4H,5-6H2,(H,13,15)
- InChI Key
- BJMVCUHQROACST-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NCC(=O)c1ccc(Cl)cc1
- Source
- ZINC000096199282
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.676 |
| LogS | -2.936 | LogD | 1.859 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.008 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.934 | Caco-2 | -4.491 |
| MDCK | -4.61 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 91.167 |
| VD | 0.747 | Fu | 1.131 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.708 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.344 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.304 | CYP2E1 substrate | 0.182 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.94 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.748 | CL | 7.817 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.141 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.383 | Rat Oral Acute Toxicity | 0.285 |
| FDAMDD | 0.091 | Skin Sensitization | 0.702 |
| Carcinogenicity | 0.187 | Eye Corrosion | 0.118 |
| Eye Irritation | 0.586 | Respiratory Toxicity | 0.855 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.142 | IGC50 | 4.254 |
| LC50FM | 4.267 | LC50DM | 4.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.625 |
| NR-AhR | 0.295 | NR-Aromatase | 0.064 |
| NR-ER | 0.446 | NR-ER-LBD | 0.657 |
| NR-PPAR-gamma | 0.874 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.865 | SR-HSE | 0.901 |
| SR-MMP | 0.024 | SR-p53 | 0.897 |
Similar covalent drugs
No similar covalent drugs found for this compound.