Compound information
- Natural Products
- ZC781816
- Molecular Formula
- C10H10Cl2N2O2
- Molecular Weight
- 260.01193292 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
- InChI
- InChI=1S/C10H10Cl2N2O2/c11-5-9(15)13-7-2-1-3-8(4-7)14-10(16)6-12/h1-4H,5-6H2,(H,13,15)(H,14,16)
- InChI Key
- AZNWFFZFJKOKDJ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cccc(NC(=O)CCl)c1
- Source
- ZINC000005428475
Warheads
- Halohydrocarbon
-
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 1.544 |
| LogS | -2.968 | LogD | 1.92 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.964 |
| F30 % | 0.864 | Caco-2 | -5.412 |
| MDCK | -5.77 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 82.602 |
| VD | 0.964 | Fu | 0.795 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.326 |
| CYP2C9 substrate | 0.247 | CYP2D6 inhibitor | 0.829 |
| CYP2D6 substrate | 0.546 | CYP2E1 substrate | 0.576 |
| CYP3A4 inhibitor | 0.666 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.761 | CL | 12.663 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.13 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.561 | Rat Oral Acute Toxicity | 0.627 |
| FDAMDD | 0.186 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.24 | Eye Corrosion | 0.951 |
| Eye Irritation | 0.739 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.748 | IGC50 | 3.185 |
| LC50FM | 4.374 | LC50DM | 4.456 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.2 | NR-AR-LBD | 0.791 |
| NR-AhR | 0.947 | NR-Aromatase | 0.119 |
| NR-ER | 0.735 | NR-ER-LBD | 0.762 |
| NR-PPAR-gamma | 0.98 | SR-ARE | 0.996 |
| SR-ATAD5 | 0.957 | SR-HSE | 0.972 |
| SR-MMP | 0.806 | SR-p53 | 0.981 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.