Compound information
- Natural Products
- ZC1766737
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.099773612 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-benzaldehyde
- InChI
- InChI=1S/C17H16O5/c1-2-19-16-7-12(9-18)3-5-14(16)20-10-13-4-6-15-17(8-13)22-11-21-15/h3-9H,2,10-11H2,1H3
- InChI Key
- ARWHURHKRQSADS-UHFFFAOYSA-N
- SMILES
- CCOc1cc(C=O)ccc1OCc1ccc2c(c1)OCO2
- Source
- ZINC000020131664
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.99 Å2 | LogP | 2.805 |
| LogS | -4.654 | LogD | 3.477 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.988 |
| F30 % | 0.898 | Caco-2 | -4.452 |
| MDCK | -4.701 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.254 | PPB | 75.033 |
| VD | 1.668 | Fu | 1.092 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.671 | CYP2B6 substrate | 0.821 |
| CYP2C19 inhibitor | 0.993 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.944 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.94 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.954 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.797 | CL | 15.006 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.194 | Hepatotoxicity | 0.71 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.114 | Skin Sensitization | 0.864 |
| Carcinogenicity | 0.893 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.779 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.677 | IGC50 | 4.012 |
| LC50FM | 4.734 | LC50DM | 6.259 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.481 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.829 | NR-Aromatase | 0.39 |
| NR-ER | 0.386 | NR-ER-LBD | 0.405 |
| NR-PPAR-gamma | 0.272 | SR-ARE | 0.691 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.261 |
| SR-MMP | 0.827 | SR-p53 | 0.608 |
Similar covalent drugs
No similar covalent drugs found for this compound.