Compound information
- Natural Products
- ZC1626043
- Molecular Formula
- C8H6Cl3NO
- Molecular Weight
- 236.951496852 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,5-dichlorophenyl)acetamide
- InChI
- InChI=1S/C8H6Cl3NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13)
- InChI Key
- ZRTPLHDJASYNPE-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(Cl)cc(Cl)c1
- Source
- ZINC000000166526
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.322 |
| LogS | -3.543 | LogD | 3.137 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.958 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.982 | Caco-2 | -4.678 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 99.384 |
| VD | 1.321 | Fu | 1.53 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.796 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.406 |
| CYP2C9 substrate | 0.231 | CYP2D6 inhibitor | 0.421 |
| CYP2D6 substrate | 0.279 | CYP2E1 substrate | 0.174 |
| CYP3A4 inhibitor | 0.73 | CYP3A4 substrate | 0.848 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.524 | CL | 9.179 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.536 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.205 |
| FDAMDD | 0.167 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.31 | IGC50 | 4.407 |
| LC50FM | 4.575 | LC50DM | 4.95 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.441 |
| NR-AhR | 0.832 | NR-Aromatase | 0.131 |
| NR-ER | 0.494 | NR-ER-LBD | 0.542 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.864 | SR-HSE | 0.922 |
| SR-MMP | 0.716 | SR-p53 | 0.922 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.