Compound information
- Natural Products
- ZC1079674
- Molecular Formula
- C12H7N3O2
- Molecular Weight
- 225.053826464 g/mol
- Structure
-
- IUPAC Name
- 2-[(E)-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-HNQUOIGGSA-N
- SMILES
- N#CC(C#N)=C/C=C/c1cccc([N+](=O)[O-])c1
- Source
- ZINC000001555719
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 | 2.65 |
| LogS | -3.961 | LogD | 2.733 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.78 | Pgp substrate | 0.0 |
| HIA | 0.952 | F20 % | 0.99 |
| F30 % | 0.972 | Caco-2 | -4.41 |
| MDCK | -5.293 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.044 | PPB | 69.3 |
| VD | 0.236 | Fu | 1.641 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.96 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.872 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.207 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.876 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.167 |
| CYP2D6 substrate | 0.555 | CYP2E1 substrate | 0.509 |
| CYP3A4 inhibitor | 0.263 | CYP3A4 substrate | 0.085 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.842 | CL | 8.3 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 1.0 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.883 |
| FDAMDD | 0.748 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.04 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.761 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.842 | IGC50 | 4.102 |
| LC50FM | 4.941 | LC50DM | 5.864 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.263 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.011 | NR-Aromatase | 0.098 |
| NR-ER | 0.121 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.983 |
| SR-ATAD5 | 0.551 | SR-HSE | 0.054 |
| SR-MMP | 0.933 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.