Compound information
- Natural Products
- ZC2078599
- Molecular Formula
- C15H10ClN3O3
- Molecular Weight
- 315.04106886 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(cyanomethyl)phenyl]-5-nitro-benzamide
- InChI
- InChI=1S/C15H10ClN3O3/c16-14-6-5-12(19(21)22)9-13(14)15(20)18-11-3-1-10(2-4-11)7-8-17/h1-6,9H,7H2,(H,18,20)
- InChI Key
- VLIVNXAHVBFILG-UHFFFAOYSA-N
- SMILES
- N#CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
- Source
- ZINC000004594152
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 | 2.803 |
| LogS | -5.138 | LogD | 2.609 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.135 | Pgp substrate | 0.067 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.971 | Caco-2 | -4.692 |
| MDCK | -5.181 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.129 | PPB | 97.021 |
| VD | 0.318 | Fu | 1.099 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.957 | CYP1A2 substrate | 0.844 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.796 | CYP2C19 substrate | 0.96 |
| CYP2C8 substrate | 0.918 | CYP2C9 inhibitor | 0.756 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.273 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.732 |
| CYP3A4 inhibitor | 0.415 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.306 | CL | 4.426 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.401 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.995 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.419 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.406 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.908 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.617 | IGC50 | 4.365 |
| LC50FM | 5.631 | LC50DM | 5.79 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.4 | NR-AR-LBD | 0.411 |
| NR-AhR | 0.952 | NR-Aromatase | 0.471 |
| NR-ER | 0.689 | NR-ER-LBD | 0.648 |
| NR-PPAR-gamma | 0.792 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.777 | SR-HSE | 0.668 |
| SR-MMP | 0.959 | SR-p53 | 0.832 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.