Compound information
- Natural Products
- ZC319964
- Molecular Formula
- C10H8ClNO5
- Molecular Weight
- 257.009100036 g/mol
- Structure
-
- IUPAC Name
- 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylic acid
- InChI
- InChI=1S/C10H8ClNO5/c11-4-8(13)12-7-2-5(9(14)15)1-6(3-7)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17)
- InChI Key
- JIXLTJSFSIQKEI-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(C(=O)O)cc(C(=O)O)c1
- Source
- ZINC000001466067
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 103.7 Å2 | LogP | 1.841 |
| LogS | -2.556 | LogD | -0.856 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.007 |
| HIA | 0.95 | F20 % | 0.009 |
| F30 % | 0.006 | Caco-2 | -5.818 |
| MDCK | -6.092 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.394 | PPB | 69.382 |
| VD | 0.31 | Fu | 0.627 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.074 | CYP2C19 substrate | 0.633 |
| CYP2C8 substrate | 0.594 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.58 |
| CYP2D6 substrate | 0.056 | CYP2E1 substrate | 0.489 |
| CYP3A4 inhibitor | 0.223 | CYP3A4 substrate | 0.189 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.893 | CL | 0.684 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.659 | Hepatotoxicity | 0.86 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.014 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.816 | Respiratory Toxicity | 0.089 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.066 | IGC50 | 1.762 |
| LC50FM | 3.235 | LC50DM | 3.707 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.561 |
| NR-AhR | 0.189 | NR-Aromatase | 0.03 |
| NR-ER | 0.38 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.781 | SR-ARE | 0.938 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.546 |
| SR-MMP | 0.03 | SR-p53 | 0.326 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.