Compound information
- Natural Products
- ZC263967
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.073558864 g/mol
- Structure
-
- IUPAC Name
- [2-methoxy-4-[(Z)-3-oxoprop-1-enyl]phenyl] acetate
- InChI
- InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3-
- InChI Key
- VEKAJHBFBMWJKI-ARJAWSKDSA-N
- SMILES
- COc1cc(/C=C\C=O)ccc1OC(C)=O
- Source
- ZINC000004976052
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 1.208 |
| LogS | -2.446 | LogD | 0.99 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.918 | Caco-2 | -4.388 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.91 | PPB | 59.865 |
| VD | 0.566 | Fu | -0.037 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.578 |
| CYP2C19 inhibitor | 0.072 | CYP2C19 substrate | 0.567 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.043 |
| CYP2C9 substrate | 0.102 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.484 | CYP2E1 substrate | 0.578 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.043 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.959 | CL | 8.915 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.748 |
| Mutagenicity | 0.987 | Rat Oral Acute Toxicity | 0.089 |
| FDAMDD | 0.404 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.942 | Eye Corrosion | 0.97 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.95 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.945 | IGC50 | 4.102 |
| LC50FM | 4.579 | LC50DM | 5.67 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.008 | NR-Aromatase | 0.025 |
| NR-ER | 0.122 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.209 | SR-ARE | 0.105 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.006 |
| SR-MMP | 0.008 | SR-p53 | 0.153 |
Similar covalent drugs
No similar covalent drugs found for this compound.