Compound information
- Natural Products
- ZC169906
- Molecular Formula
- C9H6N2O3
- Molecular Weight
- 190.037842052 g/mol
- Structure
-
- IUPAC Name
- 3-(4-nitrophenyl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C9H6N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5H2
- InChI Key
- DXYPCBNFJFSXFY-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000002565706
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 84.0 Å2 | LogP | 1.315 |
| LogS | -3.06 | LogD | 1.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.288 |
| HIA | 0.961 | F20 % | 0.878 |
| F30 % | 0.92 | Caco-2 | -4.371 |
| MDCK | -4.696 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 59.018 |
| VD | 0.549 | Fu | 0.417 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.915 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.267 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.036 |
| CYP2C9 substrate | 0.364 | CYP2D6 inhibitor | 0.081 |
| CYP2D6 substrate | 0.474 | CYP2E1 substrate | 0.773 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.784 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.584 | CL | 7.639 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.914 | Rat Oral Acute Toxicity | 0.714 |
| FDAMDD | 0.305 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.728 | Eye Corrosion | 0.852 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.584 | IGC50 | 3.936 |
| LC50FM | 4.659 | LC50DM | 3.605 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.488 |
| NR-AhR | 0.506 | NR-Aromatase | 0.034 |
| NR-ER | 0.354 | NR-ER-LBD | 0.575 |
| NR-PPAR-gamma | 0.3 | SR-ARE | 0.49 |
| SR-ATAD5 | 0.68 | SR-HSE | 0.124 |
| SR-MMP | 0.027 | SR-p53 | 0.313 |
Similar covalent drugs
No similar covalent drugs found for this compound.