Compound information
- Natural Products
- ZC1325874
- Molecular Formula
- C14H18O3
- Molecular Weight
- 234.125594436 g/mol
- Structure
-
- IUPAC Name
- 3-ethoxy-4-(3-methylbut-2-enoxy)benzaldehyde
- InChI
- InChI=1S/C14H18O3/c1-4-16-14-9-12(10-15)5-6-13(14)17-8-7-11(2)3/h5-7,9-10H,4,8H2,1-3H3
- InChI Key
- XRMYEOWPLMERRA-UHFFFAOYSA-N
- SMILES
- CCOc1cc(C=O)ccc1OCC=C(C)C
- Source
- ZINC000019094392
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 3.506 |
| LogS | -3.713 | LogD | 3.219 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.884 | Pgp substrate | 0.005 |
| HIA | 0.967 | F20 % | 0.982 |
| F30 % | 0.799 | Caco-2 | -4.438 |
| MDCK | -4.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.754 | PPB | 77.309 |
| VD | 1.532 | Fu | 0.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.665 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.632 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.143 |
| CYP2C9 substrate | 0.705 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.708 | CYP2E1 substrate | 0.703 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.803 | CL | 12.545 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.784 | Hepatotoxicity | 0.769 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.049 | Skin Sensitization | 0.889 |
| Carcinogenicity | 0.11 | Eye Corrosion | 0.024 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.787 | IGC50 | 3.555 |
| LC50FM | 4.727 | LC50DM | 5.34 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.227 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.05 | NR-Aromatase | 0.085 |
| NR-ER | 0.231 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.219 | SR-ARE | 0.219 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.113 |
| SR-MMP | 0.649 | SR-p53 | 0.17 |
Similar covalent drugs
No similar covalent drugs found for this compound.