Compound information
- Natural Products
- ZC726325
- Molecular Formula
- C9H6N2O2
- Molecular Weight
- 174.042927432 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(3-nitrophenyl)prop-2-enenitrile
- InChI
- InChI=1S/C9H6N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H/b4-2+
- InChI Key
- YZJNQXWSVRISBC-DUXPYHPUSA-N
- SMILES
- N#C/C=C/c1cccc([N+](=O)[O-])c1
- Source
- ZINC000001619312
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 1.978 |
| LogS | -2.64 | LogD | 2.382 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.002 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.982 | Caco-2 | -4.714 |
| MDCK | -4.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 75.768 |
| VD | 0.535 | Fu | 1.281 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.887 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.516 | CYP2C19 substrate | 0.836 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.491 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.581 |
| CYP3A4 inhibitor | 0.23 | CYP3A4 substrate | 0.3 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.618 | CL | 6.906 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.722 | Rat Oral Acute Toxicity | 0.43 |
| FDAMDD | 0.329 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.711 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.79 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.937 | IGC50 | 3.929 |
| LC50FM | 4.032 | LC50DM | 4.492 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.512 |
| NR-AhR | 0.02 | NR-Aromatase | 0.264 |
| NR-ER | 0.773 | NR-ER-LBD | 0.699 |
| NR-PPAR-gamma | 0.795 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.923 | SR-HSE | 0.242 |
| SR-MMP | 0.126 | SR-p53 | 0.6 |
Similar covalent drugs
No similar covalent drugs found for this compound.