Compound information
- Natural Products
- ZC256236
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.073558864 g/mol
- Structure
-
- IUPAC Name
- [2-methoxy-4-[(E)-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-ONEGZZNKSA-N
- SMILES
- COc1cc(/C=C/C=O)ccc1OC(C)=O
- Source
- ZINC000012364628
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 | 1.675 |
| LogS | -2.141 | LogD | 1.428 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.046 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.952 | Caco-2 | -4.43 |
| MDCK | -4.486 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 55.106 |
| VD | 0.346 | Fu | 0.691 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.521 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.729 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.033 | CYP2C19 substrate | 0.588 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.218 | CYP2D6 inhibitor | 0.261 |
| CYP2D6 substrate | 0.776 | CYP2E1 substrate | 0.566 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.06 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 8.651 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.669 |
| Mutagenicity | 0.27 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.334 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.904 | Eye Corrosion | 0.847 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.895 | IGC50 | 3.643 |
| LC50FM | 4.687 | LC50DM | 5.547 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.248 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.005 | NR-Aromatase | 0.035 |
| NR-ER | 0.277 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.438 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.535 | SR-HSE | 0.059 |
| SR-MMP | 0.077 | SR-p53 | 0.085 |
Similar covalent drugs
No similar covalent drugs found for this compound.