Compound information
- Natural Products
- ZC781109
- Molecular Formula
- C10H9Cl2NO3
- Molecular Weight
- 260.995948508 g/mol
- Structure
-
- IUPAC Name
- methyl 2-chloro-5-[(2-chloroacetyl)amino]benzoate
- InChI
- InChI=1S/C10H9Cl2NO3/c1-16-10(15)7-4-6(2-3-8(7)12)13-9(14)5-11/h2-4H,5H2,1H3,(H,13,14)
- InChI Key
- HGMGPQRXXMLXPC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(NC(=O)CCl)ccc1Cl
- Source
- ZINC000008092180
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 2.266 |
| LogS | -2.995 | LogD | 2.396 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.29 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.571 | Caco-2 | -4.795 |
| MDCK | -4.29 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 90.677 |
| VD | 1.904 | Fu | 1.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.888 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.282 |
| CYP2C9 substrate | 0.216 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.3 | CYP2E1 substrate | 0.285 |
| CYP3A4 inhibitor | 0.096 | CYP3A4 substrate | 0.568 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.758 | CL | 10.356 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.534 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.155 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.729 |
| Eye Irritation | 0.698 | Respiratory Toxicity | 0.917 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.191 | IGC50 | 4.06 |
| LC50FM | 4.339 | LC50DM | 4.228 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.58 |
| NR-AhR | 0.918 | NR-Aromatase | 0.099 |
| NR-ER | 0.666 | NR-ER-LBD | 0.665 |
| NR-PPAR-gamma | 0.916 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.887 | SR-HSE | 0.892 |
| SR-MMP | 0.392 | SR-p53 | 0.935 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.