Compound information
- Natural Products
- ZC266017
- Molecular Formula
- C11H10N2O4
- Molecular Weight
- 234.0640568 g/mol
- Structure
-
- IUPAC Name
- 2-[2-methoxy-4-[(Z)-2-nitrovinyl]phenoxy]acetonitrile
- InChI
- InChI=1S/C11H10N2O4/c1-16-11-8-9(4-6-13(14)15)2-3-10(11)17-7-5-12/h2-4,6,8H,7H2,1H3/b6-4-
- InChI Key
- CGZMWOHNAQGTEF-XQRVVYSFSA-N
- SMILES
- COc1cc(/C=C\[N+](=O)[O-])ccc1OCC#N
- Source
- ZINC000033547069
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 85.39 Å2 | LogP | 1.433 |
| LogS | -3.196 | LogD | 1.331 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.074 |
| HIA | 0.963 | F20 % | 0.1 |
| F30 % | 0.302 | Caco-2 | -4.505 |
| MDCK | -4.525 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.868 | PPB | 82.712 |
| VD | 0.633 | Fu | 0.31 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.589 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.109 |
| CYP2D6 substrate | 0.67 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.302 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.748 | CL | 8.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.42 |
| FDAMDD | 0.117 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.617 | Eye Corrosion | 0.17 |
| Eye Irritation | 0.912 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.401 | IGC50 | 3.102 |
| LC50FM | 4.382 | LC50DM | 4.789 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.402 |
| NR-AhR | 0.009 | NR-Aromatase | 0.062 |
| NR-ER | 0.115 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.564 | SR-HSE | 0.316 |
| SR-MMP | 0.007 | SR-p53 | 0.744 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.