Compound information
- Natural Products
- ZC1195159
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.084123548 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxy-benzaldehyde
- InChI
- InChI=1S/C16H14O5/c1-18-15-6-11(8-17)2-4-13(15)19-9-12-3-5-14-16(7-12)21-10-20-14/h2-8H,9-10H2,1H3
- InChI Key
- HMEWFTOVDXMAHY-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)ccc1OCc1ccc2c(c1)OCO2
- Source
- ZINC000000333951
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.99 Å2 | LogP | 2.54 |
| LogS | -4.154 | LogD | 3.091 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.984 |
| F30 % | 0.86 | Caco-2 | -4.454 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.335 | PPB | 84.064 |
| VD | 1.341 | Fu | 1.082 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.948 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.627 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.987 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.922 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.979 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.872 | CL | 13.547 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.112 | Hepatotoxicity | 0.481 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.238 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.606 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.796 | IGC50 | 3.941 |
| LC50FM | 4.648 | LC50DM | 6.212 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.315 |
| NR-AhR | 0.776 | NR-Aromatase | 0.304 |
| NR-ER | 0.307 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.261 | SR-ARE | 0.645 |
| SR-ATAD5 | 0.776 | SR-HSE | 0.193 |
| SR-MMP | 0.787 | SR-p53 | 0.6 |
Similar covalent drugs
No similar covalent drugs found for this compound.