Compound information
- Natural Products
- ZC101350
- Molecular Formula
- C10H10ClN3O3
- Molecular Weight
- 255.04106886 g/mol
- Structure
-
- IUPAC Name
- 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxamide
- InChI
- InChI=1S/C10H10ClN3O3/c11-4-8(15)14-7-2-5(9(12)16)1-6(3-7)10(13)17/h1-3H,4H2,(H2,12,16)(H2,13,17)(H,14,15)
- InChI Key
- VEGJAFCCWXXZBY-UHFFFAOYSA-N
- SMILES
- NC(=O)c1cc(NC(=O)CCl)cc(C(N)=O)c1
- Source
- ZINC000003445764
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 | 115.28 Å2 | LogP | 0.134 |
| LogS | -2.366 | LogD | -0.317 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.925 |
| HIA | 0.913 | F20 % | 0.098 |
| F30 % | 0.028 | Caco-2 | -5.689 |
| MDCK | -5.936 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 79.287 |
| VD | 0.834 | Fu | 0.229 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.067 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.051 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.276 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.134 |
| CYP2D6 substrate | 0.117 | CYP2E1 substrate | 0.74 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 0.703 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.127 | CL | 3.117 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.253 | Hepatotoxicity | 0.741 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.123 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.085 | Respiratory Toxicity | 0.062 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.167 | IGC50 | 2.149 |
| LC50FM | 0.491 | LC50DM | 1.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.442 | NR-AR-LBD | 0.497 |
| NR-AhR | 0.202 | NR-Aromatase | 0.033 |
| NR-ER | 0.514 | NR-ER-LBD | 0.563 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.971 |
| SR-ATAD5 | 0.894 | SR-HSE | 0.838 |
| SR-MMP | 0.023 | SR-p53 | 0.884 |
Similar covalent drugs
No similar covalent drugs found for this compound.