Compound information
- Natural Products
- ZC264470
- Molecular Formula
- C9H7Cl2NO2
- Molecular Weight
- 230.985383824 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N-(2-chloroacetyl)benzamide
- InChI
- InChI=1S/C9H7Cl2NO2/c10-5-8(13)12-9(14)6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,13,14)
- InChI Key
- MFPAFLUPDLDNJL-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NC(=O)c1ccc(Cl)cc1
- Source
- ZINC000003290397
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.898 |
| LogS | -2.81 | LogD | 1.859 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.505 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.979 | Caco-2 | -4.924 |
| MDCK | -4.805 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 78.055 |
| VD | 0.826 | Fu | 0.956 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.231 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.055 |
| CYP2C9 substrate | 0.159 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.383 | CYP2E1 substrate | 0.588 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.534 | CL | 4.699 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.251 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.401 |
| FDAMDD | 0.046 | Skin Sensitization | 0.856 |
| Carcinogenicity | 0.114 | Eye Corrosion | 0.907 |
| Eye Irritation | 0.891 | Respiratory Toxicity | 0.403 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.345 | IGC50 | 3.604 |
| LC50FM | 4.034 | LC50DM | 3.434 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.577 |
| NR-AhR | 0.087 | NR-Aromatase | 0.068 |
| NR-ER | 0.294 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.936 | SR-ARE | 0.972 |
| SR-ATAD5 | 0.845 | SR-HSE | 0.769 |
| SR-MMP | 0.075 | SR-p53 | 0.905 |
Similar covalent drugs
No similar covalent drugs found for this compound.