Compound information
- Natural Products
- NACP93969
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.120509056 g/mol
- Structure
-
- IUPAC Name
- 3-(4-hydroxy-3-methoxy-phenyl)allyl 2-methylbut-2-enoate
- InChI
- InChI=1S/C15H18O4/c1-4-11(2)15(17)19-9-5-6-12-7-8-13(16)14(10-12)18-3/h4-8,10,16H,9H2,1-3H3
- InChI Key
- OEGQDBRSUCLZII-UHFFFAOYSA-N
- SMILES
- O=C(OCC=CC1=CC=C(O)C(OC)=C1)C(=CC)C
- CAS
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0326631
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.76 Å2 | LogP | 3.045 |
| LogS | -3.845 | LogD | 3.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.315 | Pgp substrate | 0.008 |
| HIA | 0.964 | F20 % | 0.981 |
| F30 % | 0.954 | Caco-2 | -4.655 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 91.386 |
| VD | 0.947 | Fu | 0.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.938 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.772 | CYP2C19 substrate | 0.618 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.489 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.436 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.316 | CYP3A4 substrate | 0.113 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.969 | CL | 14.542 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.488 | Hepatotoxicity | 0.501 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.56 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.904 | Respiratory Toxicity | 0.365 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.228 | IGC50 | 4.418 |
| LC50FM | 5.651 | LC50DM | 6.058 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.336 |
| NR-AhR | 0.446 | NR-Aromatase | 0.074 |
| NR-ER | 0.605 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.383 | SR-ARE | 0.199 |
| SR-ATAD5 | 0.719 | SR-HSE | 0.729 |
| SR-MMP | 0.098 | SR-p53 | 0.529 |
Similar covalent drugs
No similar covalent drugs found for this compound.