Compound information
- Natural Products
- ZC1113181
- Molecular Formula
- C9H8Cl3NO
- Molecular Weight
- 250.967146916 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
- InChI
- InChI=1S/C9H8Cl3NO/c10-4-9(14)13-5-6-1-2-7(11)8(12)3-6/h1-3H,4-5H2,(H,13,14)
- InChI Key
- PJMJMKONEFOACK-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NCc1ccc(Cl)c(Cl)c1
- Source
- ZINC000006329324
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.587 |
| LogS | -3.325 | LogD | 2.727 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.641 | Pgp substrate | 0.004 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.962 | Caco-2 | -4.59 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 99.262 |
| VD | 2.043 | Fu | 1.132 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.939 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.212 |
| CYP2C9 substrate | 0.673 | CYP2D6 inhibitor | 0.626 |
| CYP2D6 substrate | 0.52 | CYP2E1 substrate | 0.707 |
| CYP3A4 inhibitor | 0.645 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.535 | CL | 8.808 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.131 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.525 | Rat Oral Acute Toxicity | 0.249 |
| FDAMDD | 0.149 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.253 | Eye Corrosion | 0.885 |
| Eye Irritation | 0.72 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.97 | IGC50 | 4.849 |
| LC50FM | 4.334 | LC50DM | 4.921 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.598 |
| NR-AhR | 0.084 | NR-Aromatase | 0.064 |
| NR-ER | 0.241 | NR-ER-LBD | 0.557 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.854 | SR-HSE | 0.889 |
| SR-MMP | 0.012 | SR-p53 | 0.855 |
Similar covalent drugs
No similar covalent drugs found for this compound.