Compound information
- Natural Products
- NACP43005
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.13107374 g/mol
- Structure
-
- IUPAC Name
- 3-(4-acetoxy-3-methoxy-phenyl)allyl 2-methylbut-2-enoate
- InChI
- InChI=1S/C17H20O5/c1-5-12(2)17(19)21-10-6-7-14-8-9-15(22-13(3)18)16(11-14)20-4/h5-9,11H,10H2,1-4H3
- InChI Key
- GZZZGYBTVVSDGQ-UHFFFAOYSA-N
- SMILES
- O=C(OCC=CC1=CC=C(OC(=O)C)C(OC)=C1)C(=CC)C
- CAS
- SuperClass
- Benzenoids
- Class
- Phenol esters
- SubClass
- NaN
- Source
- CNP0142698
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 61.83 Å2 | LogP | 3.112 |
| LogS | -4.326 | LogD | 3.293 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.604 |
| HIA | 0.967 | F20 % | 0.488 |
| F30 % | 0.874 | Caco-2 | -4.531 |
| MDCK | -4.444 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 81.964 |
| VD | 1.032 | Fu | 0.591 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.423 |
| CYP2A6 substrate | 0.568 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.53 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.208 |
| CYP2C9 substrate | 0.054 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.412 | CYP2E1 substrate | 0.153 |
| CYP3A4 inhibitor | 0.37 | CYP3A4 substrate | 0.278 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.949 | CL | 11.069 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.086 | Hepatotoxicity | 0.349 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.42 |
| FDAMDD | 0.597 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.263 | Respiratory Toxicity | 0.391 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.11 | IGC50 | 4.235 |
| LC50FM | 5.668 | LC50DM | 6.025 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.302 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.024 | NR-Aromatase | 0.047 |
| NR-ER | 0.182 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.143 |
| SR-ATAD5 | 0.585 | SR-HSE | 0.278 |
| SR-MMP | 0.212 | SR-p53 | 0.5 |
Similar covalent drugs
No similar covalent drugs found for this compound.