Compound information
- Natural Products
- NACP39907
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.125594436 g/mol
- Structure
-
- IUPAC Name
- 3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enal
- InChI
- InChI=1S/C15H18O3/c1-12(2)8-10-18-14-7-6-13(5-4-9-16)11-15(14)17-3/h4-9,11H,10H2,1-3H3
- InChI Key
- GOMATZWZDPFPIR-UHFFFAOYSA-N
- SMILES
- O=CC=CC1=CC=C(OCC=C(C)C)C(OC)=C1
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamaldehydes
- SubClass
- NaN
- Source
- CNP0167401
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 3.549 |
| LogS | -3.545 | LogD | 3.117 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.089 |
| HIA | 0.964 | F20 % | 0.982 |
| F30 % | 0.586 | Caco-2 | -4.48 |
| MDCK | -4.522 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 79.256 |
| VD | 1.202 | Fu | 0.727 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.702 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.743 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.46 |
| CYP2C9 substrate | 0.832 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.673 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.388 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.846 | CL | 12.046 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.797 | Hepatotoxicity | 0.222 |
| Mutagenicity | 0.101 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.379 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.386 | Eye Corrosion | 0.048 |
| Eye Irritation | 0.931 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.592 | IGC50 | 4.807 |
| LC50FM | 6.251 | LC50DM | 6.73 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.258 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.034 | NR-Aromatase | 0.1 |
| NR-ER | 0.272 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.47 | SR-ARE | 0.207 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.232 |
| SR-MMP | 0.52 | SR-p53 | 0.482 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.