Compound information
- Natural Products
- ZC775971
- Molecular Formula
- C10H10Cl2N2O2
- Molecular Weight
- 260.01193292 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-[(2-chloroacetyl)amino]phenyl]acetamide
- InChI
- InChI=1S/C10H10Cl2N2O2/c11-5-9(15)13-7-1-2-8(4-3-7)14-10(16)6-12/h1-4H,5-6H2,(H,13,15)(H,14,16)
- InChI Key
- RKJYUCXSQOPWBA-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(NC(=O)CCl)cc1
- Source
- ZINC000001733758
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 | 1.446 |
| LogS | -3.08 | LogD | 1.826 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.004 |
| HIA | 0.916 | F20 % | 0.975 |
| F30 % | 0.904 | Caco-2 | -5.306 |
| MDCK | -5.741 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 78.877 |
| VD | 0.942 | Fu | 0.754 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.713 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.441 |
| CYP2C19 inhibitor | 0.761 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.848 | CYP2C9 inhibitor | 0.347 |
| CYP2C9 substrate | 0.882 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.492 | CYP2E1 substrate | 0.462 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.684 | CL | 12.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.167 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.672 | Rat Oral Acute Toxicity | 0.571 |
| FDAMDD | 0.248 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.694 | Eye Corrosion | 0.955 |
| Eye Irritation | 0.638 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.703 | IGC50 | 3.646 |
| LC50FM | 4.416 | LC50DM | 4.702 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.221 | NR-AR-LBD | 0.838 |
| NR-AhR | 0.959 | NR-Aromatase | 0.18 |
| NR-ER | 0.757 | NR-ER-LBD | 0.801 |
| NR-PPAR-gamma | 0.982 | SR-ARE | 0.996 |
| SR-ATAD5 | 0.969 | SR-HSE | 0.976 |
| SR-MMP | 0.928 | SR-p53 | 0.985 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.