Compound information
- Natural Products
- ZC178551
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.047344116 g/mol
- Structure
-
- IUPAC Name
- 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
- InChI
- InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
- InChI Key
- CWKXDPPQCVWXAG-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCO2
- Source
- ZINC000003882306
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 1.09 |
| LogS | -2.423 | LogD | 1.243 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.111 |
| HIA | 0.962 | F20 % | 0.286 |
| F30 % | 0.048 | Caco-2 | -4.415 |
| MDCK | -4.549 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.929 | PPB | 59.781 |
| VD | 1.469 | Fu | 0.561 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.523 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.526 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.117 |
| CYP2C9 substrate | 0.981 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.822 | CYP2E1 substrate | 0.893 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.856 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.582 | CL | 10.559 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.95 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.058 | Skin Sensitization | 0.469 |
| Carcinogenicity | 0.848 | Eye Corrosion | 0.662 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.28 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.645 | IGC50 | 2.948 |
| LC50FM | 3.759 | LC50DM | 3.482 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.169 | NR-Aromatase | 0.056 |
| NR-ER | 0.39 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.223 | SR-ARE | 0.337 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.188 |
| SR-MMP | 0.166 | SR-p53 | 0.45 |
Similar covalent drugs
No similar covalent drugs found for this compound.