Compound information
- Natural Products
- ZC164200
- Molecular Formula
- C9H8N2O3
- Molecular Weight
- 192.053492116 g/mol
- Structure
-
- IUPAC Name
- N-(2-nitrophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8N2O3/c1-2-9(12)10-7-5-3-4-6-8(7)11(13)14/h2-6H,1H2,(H,10,12)
- InChI Key
- OODUHVPBMHKUKK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1[N+](=O)[O-]
- Source
- ZINC000034133700
Warheads
- Acrylamide
-
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 | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.24 Å2 | LogP | 1.757 |
| LogS | -2.848 | LogD | 1.725 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.015 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.798 | Caco-2 | -4.425 |
| MDCK | -4.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.762 | PPB | 74.334 |
| VD | 0.471 | Fu | 0.932 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.873 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.292 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.864 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 5.034 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.187 | Rat Oral Acute Toxicity | 0.766 |
| FDAMDD | 0.113 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.839 | Eye Corrosion | 0.846 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.399 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.993 | IGC50 | 3.406 |
| LC50FM | 4.186 | LC50DM | 3.937 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.145 | NR-AR-LBD | 0.389 |
| NR-AhR | 0.581 | NR-Aromatase | 0.075 |
| NR-ER | 0.359 | NR-ER-LBD | 0.5 |
| NR-PPAR-gamma | 0.761 | SR-ARE | 0.944 |
| SR-ATAD5 | 0.557 | SR-HSE | 0.262 |
| SR-MMP | 0.367 | SR-p53 | 0.773 |
Similar covalent drugs
No similar covalent drugs found for this compound.