Compound information
- Natural Products
- ZC728469
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.099379688 g/mol
- Structure
-
- IUPAC Name
- ethyl (Z)-4-phenylbut-2-enoate
- InChI
- InChI=1S/C12H14O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-8,10H,2,9H2,1H3/b10-6-
- InChI Key
- LYZBCBTUPJJIKA-POHAHGRESA-N
- SMILES
- CCOC(=O)/C=C\Cc1ccccc1
- Source
- ZINC000031688727
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.906 |
| LogS | -2.388 | LogD | 2.678 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.003 |
| HIA | 0.959 | F20 % | 0.987 |
| F30 % | 0.119 | Caco-2 | -4.384 |
| MDCK | -4.401 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 89.89 |
| VD | 1.665 | Fu | 0.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.727 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.747 | CYP2C19 substrate | 0.627 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.074 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.337 |
| CYP2D6 substrate | 0.262 | CYP2E1 substrate | 0.285 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.176 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 11.882 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.094 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.135 | Skin Sensitization | 0.904 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.05 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.014 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.318 | IGC50 | 3.958 |
| LC50FM | 4.311 | LC50DM | 4.099 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.006 | NR-Aromatase | 0.013 |
| NR-ER | 0.153 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.18 |
| SR-ATAD5 | 0.314 | SR-HSE | 0.102 |
| SR-MMP | 0.005 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.