Compound information
- Natural Products
- ZC1079019
- Molecular Formula
- C9H9Cl2NO
- Molecular Weight
- 217.006119268 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-chloro-5-methyl-phenyl)acetamide
- InChI
- InChI=1S/C9H9Cl2NO/c1-6-2-7(11)4-8(3-6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- ISCQVPGXEIJXON-UHFFFAOYSA-N
- SMILES
- Cc1cc(Cl)cc(NC(=O)CCl)c1
- Source
- ZINC000074941656
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 | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.048 |
| LogS | -3.225 | LogD | 3.058 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.003 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.983 | Caco-2 | -4.718 |
| MDCK | -4.563 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 98.286 |
| VD | 1.336 | Fu | 1.212 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.872 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.438 |
| CYP2C9 substrate | 0.342 | CYP2D6 inhibitor | 0.177 |
| CYP2D6 substrate | 0.335 | CYP2E1 substrate | 0.254 |
| CYP3A4 inhibitor | 0.703 | CYP3A4 substrate | 0.838 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.613 | CL | 10.799 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.21 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.107 | Rat Oral Acute Toxicity | 0.249 |
| FDAMDD | 0.129 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.041 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.091 | IGC50 | 4.106 |
| LC50FM | 4.397 | LC50DM | 5.146 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.404 |
| NR-AhR | 0.791 | NR-Aromatase | 0.07 |
| NR-ER | 0.446 | NR-ER-LBD | 0.507 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.853 | SR-HSE | 0.898 |
| SR-MMP | 0.389 | SR-p53 | 0.904 |
Similar covalent drugs
No similar covalent drugs found for this compound.