Compound information
- Natural Products
- ZC166980
- Molecular Formula
- C8H4N2O3
- Molecular Weight
- 176.022191988 g/mol
- Structure
-
- IUPAC Name
- 4-nitrobenzoyl cyanide
- InChI
- InChI=1S/C8H4N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H
- InChI Key
- ISCNNJLEFDUJKH-UHFFFAOYSA-N
- SMILES
- N#CC(=O)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000101021999
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 84.0 Å2 | LogP | 1.772 |
| LogS | -3.0 | LogD | 1.7 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.929 | Caco-2 | -4.589 |
| MDCK | -4.747 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.221 | PPB | 73.852 |
| VD | 0.781 | Fu | 0.879 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.917 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.219 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.199 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.123 |
| CYP2D6 substrate | 0.271 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.235 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.725 | CL | 7.954 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.949 | Rat Oral Acute Toxicity | 0.439 |
| FDAMDD | 0.342 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.387 | Eye Corrosion | 0.352 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.884 | IGC50 | 4.213 |
| LC50FM | 4.404 | LC50DM | 4.236 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.53 | NR-AR-LBD | 0.408 |
| NR-AhR | 0.056 | NR-Aromatase | 0.093 |
| NR-ER | 0.532 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.623 | SR-ARE | 0.93 |
| SR-ATAD5 | 0.609 | SR-HSE | 0.113 |
| SR-MMP | 0.48 | SR-p53 | 0.713 |
Similar covalent drugs
No similar covalent drugs found for this compound.