Compound information
- Natural Products
- ZC59850
- Molecular Formula
- C8H6O4
- Molecular Weight
- 166.026608672 g/mol
- Structure
-
- IUPAC Name
- 7-hydroxy-1,3-benzodioxole-5-carbaldehyde
- InChI
- InChI=1S/C8H6O4/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-3,10H,4H2
- InChI Key
- WRORPNYJRVGCGT-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(O)c2c(c1)OCO2
- Source
- ZINC000021984745
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.76 Å2 | LogP | 1.15 |
| LogS | -2.033 | LogD | 0.777 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.981 |
| F30 % | 0.943 | Caco-2 | -4.539 |
| MDCK | -4.709 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.173 | PPB | 79.422 |
| VD | 1.067 | Fu | 0.617 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.698 | CYP2B6 substrate | 0.785 |
| CYP2C19 inhibitor | 0.744 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.136 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.528 |
| CYP2D6 substrate | 0.768 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.697 | CYP3A4 substrate | 0.867 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.958 | CL | 15.604 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.858 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.231 | Skin Sensitization | 0.139 |
| Carcinogenicity | 0.453 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.71 | IGC50 | 3.007 |
| LC50FM | 4.239 | LC50DM | 4.572 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.401 |
| NR-AhR | 0.443 | NR-Aromatase | 0.049 |
| NR-ER | 0.425 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.465 | SR-ARE | 0.604 |
| SR-ATAD5 | 0.697 | SR-HSE | 0.553 |
| SR-MMP | 0.157 | SR-p53 | 0.617 |
Similar covalent drugs
No similar covalent drugs found for this compound.