Compound information
- Natural Products
- ZC763716
- Molecular Formula
- C9H6ClN3O3
- Molecular Weight
- 239.009768732 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-nitro-phenyl)-2-cyano-acetamide
- InChI
- InChI=1S/C9H6ClN3O3/c10-7-2-1-6(5-8(7)13(15)16)12-9(14)3-4-11/h1-2,5H,3H2,(H,12,14)
- InChI Key
- QWRPQCCTOQXJNY-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
- Source
- ZINC000006224603
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.03 Å2 | LogP | 1.635 |
| LogS | -2.959 | LogD | 1.561 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.724 | Pgp substrate | 0.387 |
| HIA | 0.961 | F20 % | 0.973 |
| F30 % | 0.884 | Caco-2 | -4.611 |
| MDCK | -4.668 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 85.228 |
| VD | 0.599 | Fu | 0.531 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.464 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.261 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.447 |
| CYP2D6 substrate | 0.737 | CYP2E1 substrate | 0.811 |
| CYP3A4 inhibitor | 0.157 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.433 | CL | 8.312 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.137 | Rat Oral Acute Toxicity | 0.284 |
| FDAMDD | 0.535 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.238 | Eye Corrosion | 0.064 |
| Eye Irritation | 0.904 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.479 | IGC50 | 3.808 |
| LC50FM | 3.88 | LC50DM | 3.926 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.403 |
| NR-AhR | 0.918 | NR-Aromatase | 0.071 |
| NR-ER | 0.283 | NR-ER-LBD | 0.509 |
| NR-PPAR-gamma | 0.565 | SR-ARE | 0.808 |
| SR-ATAD5 | 0.646 | SR-HSE | 0.316 |
| SR-MMP | 0.344 | SR-p53 | 0.777 |
Similar covalent drugs
No similar covalent drugs found for this compound.