Compound information
- Natural Products
- ZC725946
- Molecular Formula
- C10H5N3O2
- Molecular Weight
- 199.0381764 g/mol
- Structure
-
- IUPAC Name
- 2-[(3-nitrophenyl)methylene]propanedinitrile
- InChI
- InChI=1S/C10H5N3O2/c11-6-9(7-12)4-8-2-1-3-10(5-8)13(14)15/h1-5H
- InChI Key
- UQMJZLGIKHAOQZ-UHFFFAOYSA-N
- SMILES
- N#CC(C#N)=Cc1cccc([N+](=O)[O-])c1
- Source
- ZINC000000121573
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 90.72 Å2 | LogP | 2.056 |
| LogS | -4.227 | LogD | 2.302 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.0 |
| HIA | 0.909 | F20 % | 0.991 |
| F30 % | 0.932 | Caco-2 | -4.559 |
| MDCK | -5.616 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 61.519 |
| VD | 0.432 | Fu | 1.443 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.902 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.405 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.895 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.148 |
| CYP2D6 substrate | 0.402 | CYP2E1 substrate | 0.81 |
| CYP3A4 inhibitor | 0.297 | CYP3A4 substrate | 0.12 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.852 | CL | 8.176 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 1.0 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.904 |
| FDAMDD | 0.588 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.3 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.681 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.893 | IGC50 | 3.945 |
| LC50FM | 4.608 | LC50DM | 5.219 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.009 | NR-Aromatase | 0.106 |
| NR-ER | 0.135 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.482 | SR-HSE | 0.056 |
| SR-MMP | 0.896 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.