Compound information
- Natural Products
- ZC256753
- Molecular Formula
- C10H10ClNO3
- Molecular Weight
- 227.03492086 g/mol
- Structure
-
- IUPAC Name
- methyl 3-[(2-chloroacetyl)amino]benzoate
- InChI
- InChI=1S/C10H10ClNO3/c1-15-10(14)7-3-2-4-8(5-7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)
- InChI Key
- FRBYDITWHMOOIR-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cccc(NC(=O)CCl)c1
- Source
- ZINC000003109897
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 1.862 |
| LogS | -2.628 | LogD | 2.057 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.219 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.752 | Caco-2 | -4.895 |
| MDCK | -5.21 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 79.723 |
| VD | 0.835 | Fu | 0.693 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.839 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.443 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.206 |
| CYP2D6 substrate | 0.372 | CYP2E1 substrate | 0.675 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.364 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.796 | CL | 10.225 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.137 |
| Mutagenicity | 0.51 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.127 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.771 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.791 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 3.059 |
| LC50FM | 4.05 | LC50DM | 4.185 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.445 |
| NR-AhR | 0.854 | NR-Aromatase | 0.064 |
| NR-ER | 0.692 | NR-ER-LBD | 0.625 |
| NR-PPAR-gamma | 0.896 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.872 | SR-HSE | 0.82 |
| SR-MMP | 0.073 | SR-p53 | 0.902 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.