Compound information
- Natural Products
- ZC168132
- Molecular Formula
- C10H9NO2
- Molecular Weight
- 175.063328528 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enenitrile
- InChI
- InChI=1S/C10H9NO2/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,12H,1H3/b3-2+
- InChI Key
- XLZOBXJSXAVHDP-NSCUHMNNSA-N
- SMILES
- COc1cc(/C=C/C#N)ccc1O
- Source
- ZINC000001787412
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 53.25 Å2 | LogP | 1.55 |
| LogS | -1.934 | LogD | 2.068 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.973 | Caco-2 | -4.908 |
| MDCK | -4.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.126 | PPB | 87.661 |
| VD | 0.79 | Fu | 1.087 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.106 | CYP2C19 substrate | 0.606 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.099 |
| CYP2C9 substrate | 0.093 | CYP2D6 inhibitor | 0.421 |
| CYP2D6 substrate | 0.609 | CYP2E1 substrate | 0.95 |
| CYP3A4 inhibitor | 0.221 | CYP3A4 substrate | 0.047 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.946 | CL | 12.016 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.154 |
| FDAMDD | 0.359 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.792 | Eye Corrosion | 0.975 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.376 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.176 | IGC50 | 3.737 |
| LC50FM | 3.776 | LC50DM | 4.58 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.67 |
| NR-AhR | 0.051 | NR-Aromatase | 0.29 |
| NR-ER | 0.849 | NR-ER-LBD | 0.774 |
| NR-PPAR-gamma | 0.881 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.942 | SR-HSE | 0.681 |
| SR-MMP | 0.356 | SR-p53 | 0.695 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.