Compound information
- Natural Products
- ZC726437
- Molecular Formula
- C9H6N2O2
- Molecular Weight
- 174.042927432 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-RQOWECAXSA-N
- SMILES
- N#C/C=C\c1cccc([N+](=O)[O-])c1
- Source
- ZINC000016981938
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 | 1.742 |
| LogS | -3.175 | LogD | 1.98 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.143 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.967 | Caco-2 | -4.617 |
| MDCK | -4.621 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.152 | PPB | 73.288 |
| VD | 0.835 | Fu | 0.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.892 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.632 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.849 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.376 |
| CYP2D6 substrate | 0.555 | CYP2E1 substrate | 0.629 |
| CYP3A4 inhibitor | 0.237 | CYP3A4 substrate | 0.185 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.819 | CL | 8.157 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.681 | Rat Oral Acute Toxicity | 0.451 |
| FDAMDD | 0.203 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.531 | Eye Corrosion | 0.976 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.699 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.028 | IGC50 | 3.919 |
| LC50FM | 3.972 | LC50DM | 4.466 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.128 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.022 | NR-Aromatase | 0.037 |
| NR-ER | 0.144 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.139 | SR-ARE | 0.052 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.069 |
| SR-MMP | 0.004 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.