Compound information
- Natural Products
- NACP138616
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.073558864 g/mol
- Structure
-
- IUPAC Name
- [2-methoxy-4-(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
- InChI Key
- VEKAJHBFBMWJKI-UHFFFAOYSA-N
- SMILES
- O=CC=CC1=CC=C(OC(=O)C)C(OC)=C1
- CAS
- SuperClass
- Benzenoids
- Class
- Phenol esters
- SubClass
- NaN
- Source
- CNP0076029
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 | 1.453 |
| LogS | -2.226 | LogD | 1.405 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.94 | Pgp substrate | 0.02 |
| HIA | 0.963 | F20 % | 0.938 |
| F30 % | 0.914 | Caco-2 | -4.402 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 53.283 |
| VD | 0.491 | Fu | 0.358 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.089 | CYP2C19 substrate | 0.62 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.124 |
| CYP2C9 substrate | 0.153 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.611 | CYP2E1 substrate | 0.616 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.069 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 6.877 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.084 |
| Mutagenicity | 0.866 | Rat Oral Acute Toxicity | 0.776 |
| FDAMDD | 0.572 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.815 | Eye Corrosion | 0.712 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.846 | IGC50 | 4.869 |
| LC50FM | 5.551 | LC50DM | 6.005 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.006 | NR-Aromatase | 0.032 |
| NR-ER | 0.222 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.532 | SR-ARE | 0.061 |
| SR-ATAD5 | 0.539 | SR-HSE | 0.084 |
| SR-MMP | 0.11 | SR-p53 | 0.533 |
Similar covalent drugs
No similar covalent drugs found for this compound.