Compound information
- Natural Products
- NACP22660
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.089208928 g/mol
- Structure
-
- IUPAC Name
- methyl 4-(4-hydroxy-3-methoxy-phenyl)but-2-enoate
- InChI
- InChI=1S/C12H14O4/c1-15-11-8-9(6-7-10(11)13)4-3-5-12(14)16-2/h3,5-8,13H,4H2,1-2H3
- InChI Key
- DDSRVFWTSCQXGY-UHFFFAOYSA-N
- SMILES
- O=C(OC)C=CCC1=CC=C(O)C(OC)=C1
- CAS
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0174985
Warheads
- Acrylate
-
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 | 1 |
| Topological Polar Surface Area | 55.76 Å2 | LogP | 1.879 |
| LogS | -2.5 | LogD | 2.653 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.044 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.925 | Caco-2 | -4.483 |
| MDCK | -4.615 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.517 | PPB | 93.172 |
| VD | 0.565 | Fu | 0.918 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.657 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.368 |
| CYP2C9 substrate | 0.238 | CYP2D6 inhibitor | 0.313 |
| CYP2D6 substrate | 0.513 | CYP2E1 substrate | 0.391 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.959 | CL | 13.422 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.42 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.157 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.34 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.157 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.697 | IGC50 | 3.888 |
| LC50FM | 4.531 | LC50DM | 5.097 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.036 | NR-Aromatase | 0.062 |
| NR-ER | 0.516 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.509 | SR-ARE | 0.354 |
| SR-ATAD5 | 0.667 | SR-HSE | 0.753 |
| SR-MMP | 0.04 | SR-p53 | 0.328 |
Similar covalent drugs
No similar covalent drugs found for this compound.