Compound information
- Natural Products
- NACP165340
- Molecular Formula
- C21H28O4
- Molecular Weight
- 344.198759376 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(3,7-dimethylocta-2,6-dienoxy)-3,5-dimethoxy-phenyl]prop-2-enal
- InChI
- InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-12,14-15H,6,9,13H2,1-5H3
- InChI Key
- YXLSEBZIZVYKKV-UHFFFAOYSA-N
- SMILES
- O=CC=CC=1C=C(OC)C(OCC=C(C)CCC=C(C)C)=C(OC)C1
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Monoterpenoids
- Source
- CNP0163906
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 5.692 |
| LogS | -5.401 | LogD | 3.943 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.038 |
| HIA | 0.976 | F20 % | 0.99 |
| F30 % | 0.422 | Caco-2 | -4.428 |
| MDCK | -4.619 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 92.167 |
| VD | 1.504 | Fu | 1.32 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.48 | CYP2B6 substrate | 0.543 |
| CYP2C19 inhibitor | 0.66 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.542 |
| CYP2C9 substrate | 0.069 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.565 | CYP2E1 substrate | 0.362 |
| CYP3A4 inhibitor | 0.647 | CYP3A4 substrate | 0.501 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.829 | CL | 10.164 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.98 | Hepatotoxicity | 0.088 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.359 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.123 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.713 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.172 | IGC50 | 4.894 |
| LC50FM | 6.615 | LC50DM | 6.681 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.03 | NR-Aromatase | 0.501 |
| NR-ER | 0.167 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.279 | SR-ARE | 0.553 |
| SR-ATAD5 | 0.405 | SR-HSE | 0.203 |
| SR-MMP | 0.826 | SR-p53 | 0.459 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.