Compound information
- Natural Products
- ZC264782
- Molecular Formula
- C10H8N2O4
- Molecular Weight
- 220.048406736 g/mol
- Structure
-
- IUPAC Name
- (Z)-3-(4-hydroxy-3-methoxy-phenyl)-2-nitro-prop-2-enenitrile
- InChI
- InChI=1S/C10H8N2O4/c1-16-10-5-7(2-3-9(10)13)4-8(6-11)12(14)15/h2-5,13H,1H3/b8-4-
- InChI Key
- VFBDDOROPMRGEH-YWEYNIOJSA-N
- SMILES
- COc1cc(/C=C(/C#N)[N+](=O)[O-])ccc1O
- Source
- ZINC000016195970
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.39 Å2 | LogP | 2.436 |
| LogS | -3.456 | LogD | 1.683 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.0 |
| HIA | 0.965 | F20 % | 0.956 |
| F30 % | 0.861 | Caco-2 | -5.031 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.063 | PPB | 89.253 |
| VD | 0.482 | Fu | 0.71 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.122 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.247 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.178 |
| CYP2D6 substrate | 0.106 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.202 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.942 | CL | 11.842 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.816 |
| FDAMDD | 0.229 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.964 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.66 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.825 | IGC50 | 3.515 |
| LC50FM | 4.099 | LC50DM | 4.399 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.456 |
| NR-AhR | 0.101 | NR-Aromatase | 0.152 |
| NR-ER | 0.201 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.185 |
| SR-MMP | 0.057 | SR-p53 | 0.225 |
Similar covalent drugs
No similar covalent drugs found for this compound.