Compound information
- Natural Products
- ZC727789
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.099379688 g/mol
- Structure
-
- IUPAC Name
- ethyl (E)-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-UXBLZVDNSA-N
- SMILES
- CCOC(=O)/C=C/Cc1ccccc1
- Source
- ZINC000001716801
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 | 3.152 |
| LogS | -3.072 | LogD | 3.489 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.985 |
| F30 % | 0.15 | Caco-2 | -4.382 |
| MDCK | -4.49 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.22 | PPB | 86.616 |
| VD | 0.596 | Fu | 0.896 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.607 | CYP1A2 substrate | 0.625 |
| CYP2A6 substrate | 0.7 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.134 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.633 | CYP2C9 inhibitor | 0.081 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.762 |
| CYP2D6 substrate | 0.293 | CYP2E1 substrate | 0.216 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.182 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.797 | CL | 9.925 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.14 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.032 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.052 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.028 | IGC50 | 3.967 |
| LC50FM | 4.456 | LC50DM | 4.432 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.004 | NR-Aromatase | 0.031 |
| NR-ER | 0.468 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.47 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.555 | SR-HSE | 0.143 |
| SR-MMP | 0.005 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.