Compound information
- Natural Products
- ZC1079713
- Molecular Formula
- C12H7N3O2
- Molecular Weight
- 225.053826464 g/mol
- Structure
-
- IUPAC Name
- 2-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
- InChI
- InChI=1S/C12H7N3O2/c13-8-11(9-14)5-1-3-10-4-2-6-12(7-10)15(16)17/h1-7H/b3-1-
- InChI Key
- SUUDBEARADVQJK-IWQZZHSRSA-N
- SMILES
- N#CC(C#N)=C/C=C\c1cccc([N+](=O)[O-])c1
- Source
- ZINC000016975388
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 90.72 Å2 | LogP | 2.234 |
| LogS | -3.611 | LogD | 2.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.818 | Pgp substrate | 0.0 |
| HIA | 0.954 | F20 % | 0.992 |
| F30 % | 0.848 | Caco-2 | -4.415 |
| MDCK | -5.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 70.049 |
| VD | 0.4 | Fu | 1.036 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.839 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.885 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.272 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.919 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.417 | CYP2E1 substrate | 0.522 |
| CYP3A4 inhibitor | 0.292 | CYP3A4 substrate | 0.042 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.92 | CL | 9.429 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 1.0 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.849 |
| FDAMDD | 0.716 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.222 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.77 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.98 | IGC50 | 4.11 |
| LC50FM | 4.719 | LC50DM | 5.748 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.187 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.047 | NR-Aromatase | 0.015 |
| NR-ER | 0.096 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.245 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.363 | SR-HSE | 0.009 |
| SR-MMP | 0.01 | SR-p53 | 0.269 |
Similar covalent drugs
No similar covalent drugs found for this compound.