Compound information
- Natural Products
- ZC1151517
- Molecular Formula
- C15H12O4
- Molecular Weight
- 256.073558864 g/mol
- Structure
-
- IUPAC Name
- 3-(1,3-benzodioxol-5-ylmethoxy)benzaldehyde
- InChI
- InChI=1S/C15H12O4/c16-8-11-2-1-3-13(6-11)17-9-12-4-5-14-15(7-12)19-10-18-14/h1-8H,9-10H2
- InChI Key
- ZUQSFWMTSCJVGJ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OCc2ccc3c(c2)OCO3)c1
- Source
- ZINC000008731833
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 2.869 |
| LogS | -4.066 | LogD | 3.153 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.002 |
| HIA | 0.956 | F20 % | 0.992 |
| F30 % | 0.884 | Caco-2 | -4.589 |
| MDCK | -4.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.555 | PPB | 89.534 |
| VD | 1.378 | Fu | 1.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.841 |
| CYP2C19 inhibitor | 0.99 | CYP2C19 substrate | 0.956 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.892 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.942 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.99 |
| CYP3A4 inhibitor | 0.935 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 15.562 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.878 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.479 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.826 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.794 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.017 | IGC50 | 4.036 |
| LC50FM | 4.654 | LC50DM | 5.951 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.29 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.794 | NR-Aromatase | 0.14 |
| NR-ER | 0.606 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.302 | SR-ARE | 0.598 |
| SR-ATAD5 | 0.764 | SR-HSE | 0.28 |
| SR-MMP | 0.663 | SR-p53 | 0.466 |
Similar covalent drugs
No similar covalent drugs found for this compound.