Compound information
- Natural Products
- ZC2128272
- Molecular Formula
- C15H10ClN3O3
- Molecular Weight
- 315.04106886 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(cyanomethyl)phenyl]-4-nitro-benzamide
- InChI
- InChI=1S/C15H10ClN3O3/c16-14-9-12(19(21)22)5-6-13(14)15(20)18-11-3-1-10(2-4-11)7-8-17/h1-6,9H,7H2,(H,18,20)
- InChI Key
- VFBDEOMPYWRBKM-UHFFFAOYSA-N
- SMILES
- N#CCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
- Source
- ZINC000008062184
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.03 Å2 | LogP | 2.87 |
| LogS | -5.28 | LogD | 2.7 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.311 | Pgp substrate | 0.035 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.967 | Caco-2 | -4.676 |
| MDCK | -4.801 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.179 | PPB | 97.922 |
| VD | 0.268 | Fu | 1.089 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.971 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.844 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.828 | CYP2C19 substrate | 0.964 |
| CYP2C8 substrate | 0.92 | CYP2C9 inhibitor | 0.74 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.267 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.773 |
| CYP3A4 inhibitor | 0.323 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.3 | CL | 5.249 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.387 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.998 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.329 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.445 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.58 | IGC50 | 4.344 |
| LC50FM | 5.715 | LC50DM | 5.551 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.414 |
| NR-AhR | 0.954 | NR-Aromatase | 0.543 |
| NR-ER | 0.689 | NR-ER-LBD | 0.667 |
| NR-PPAR-gamma | 0.813 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.78 | SR-HSE | 0.662 |
| SR-MMP | 0.959 | SR-p53 | 0.833 |
Similar covalent drugs
No similar covalent drugs found for this compound.