Compound information
- Natural Products
- ZC1161905
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.084123548 g/mol
- Structure
-
- IUPAC Name
- 3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxy-benzaldehyde
- InChI
- InChI=1S/C16H14O5/c1-18-14-4-2-11(8-17)6-12(14)9-19-13-3-5-15-16(7-13)21-10-20-15/h2-8H,9-10H2,1H3
- InChI Key
- SZTQVICBUZZYOG-UHFFFAOYSA-N
- SMILES
- COc1ccc(C=O)cc1COc1ccc2c(c1)OCO2
- Source
- ZINC000002557852
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 | 2.856 |
| LogS | -4.23 | LogD | 3.318 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.986 |
| F30 % | 0.878 | Caco-2 | -4.671 |
| MDCK | -4.842 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.276 | PPB | 89.328 |
| VD | 1.284 | Fu | 1.161 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.756 |
| CYP2C19 inhibitor | 0.98 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.779 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.975 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.922 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.888 | CL | 14.544 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.732 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.297 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.96 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.553 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.945 | IGC50 | 3.746 |
| LC50FM | 4.8 | LC50DM | 6.901 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.56 | NR-AR-LBD | 0.453 |
| NR-AhR | 0.87 | NR-Aromatase | 0.233 |
| NR-ER | 0.685 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.281 | SR-ARE | 0.677 |
| SR-ATAD5 | 0.815 | SR-HSE | 0.582 |
| SR-MMP | 0.763 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.