Compound information
- Natural Products
- ZC1114574
- Molecular Formula
- C10H9Cl3N2O2
- Molecular Weight
- 293.972960568 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-chloro-4-[(2-chloroacetyl)amino]phenyl]acetamide
- InChI
- InChI=1S/C10H9Cl3N2O2/c11-4-9(16)14-6-1-2-8(7(13)3-6)15-10(17)5-12/h1-3H,4-5H2,(H,14,16)(H,15,17)
- InChI Key
- JFXFXWJLQHFQKT-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(NC(=O)CCl)c(Cl)c1
- Source
- ZINC000003158867
Warheads
- Halohydrocarbon
-
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 2.133 |
| LogS | -3.33 | LogD | 2.302 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.445 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.959 | Caco-2 | -5.022 |
| MDCK | -4.626 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 94.773 |
| VD | 1.575 | Fu | 0.844 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.827 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.605 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.824 | CYP2C9 inhibitor | 0.203 |
| CYP2C9 substrate | 0.87 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.503 | CYP2E1 substrate | 0.505 |
| CYP3A4 inhibitor | 0.158 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.647 | CL | 10.285 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.222 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.578 | Rat Oral Acute Toxicity | 0.371 |
| FDAMDD | 0.235 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.128 | Eye Corrosion | 0.744 |
| Eye Irritation | 0.104 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.938 | IGC50 | 4.131 |
| LC50FM | 4.671 | LC50DM | 4.342 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.88 |
| NR-AhR | 0.946 | NR-Aromatase | 0.253 |
| NR-ER | 0.695 | NR-ER-LBD | 0.794 |
| NR-PPAR-gamma | 0.986 | SR-ARE | 0.996 |
| SR-ATAD5 | 0.968 | SR-HSE | 0.978 |
| SR-MMP | 0.9 | SR-p53 | 0.985 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.