Compound information
- Natural Products
- ZC296784
- Molecular Formula
- C12H12ClNO5
- Molecular Weight
- 285.040400164 g/mol
- Structure
-
- IUPAC Name
- dimethyl 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate
- InChI
- InChI=1S/C12H12ClNO5/c1-18-11(16)7-3-8(12(17)19-2)5-9(4-7)14-10(15)6-13/h3-5H,6H2,1-2H3,(H,14,15)
- InChI Key
- ILALKWMZDWXQCV-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(NC(=O)CCl)cc(C(=O)OC)c1
- Source
- ZINC000002530995
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.7 Å2 | LogP | 2.175 |
| LogS | -3.18 | LogD | 3.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.223 | Pgp substrate | 0.003 |
| HIA | 0.966 | F20 % | 0.724 |
| F30 % | 0.091 | Caco-2 | -5.052 |
| MDCK | -5.776 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 87.349 |
| VD | 1.185 | Fu | 0.801 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.565 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.559 | CYP2C9 inhibitor | 0.818 |
| CYP2C9 substrate | 0.067 | CYP2D6 inhibitor | 0.252 |
| CYP2D6 substrate | 0.377 | CYP2E1 substrate | 0.455 |
| CYP3A4 inhibitor | 0.687 | CYP3A4 substrate | 0.419 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 8.881 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.033 |
| Mutagenicity | 0.188 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.284 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.619 | Respiratory Toxicity | 0.178 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.04 | IGC50 | 3.147 |
| LC50FM | 4.467 | LC50DM | 3.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.516 | NR-AR-LBD | 0.563 |
| NR-AhR | 0.869 | NR-Aromatase | 0.054 |
| NR-ER | 0.756 | NR-ER-LBD | 0.686 |
| NR-PPAR-gamma | 0.881 | SR-ARE | 0.967 |
| SR-ATAD5 | 0.907 | SR-HSE | 0.835 |
| SR-MMP | 0.069 | SR-p53 | 0.916 |
Similar covalent drugs
No similar covalent drugs found for this compound.