Compound information
- Natural Products
- NACP119010
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-(1,3-benzodioxol-5-yl)acetaldehyde
- InChI
- InChI=1S/C9H8O3/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,4-5H,3,6H2
- InChI Key
- RRMZTAWQQFJQHL-UHFFFAOYSA-N
- SMILES
- O=CCC1=CC=C2OCOC2=C1
- CAS
- 6543-34-6
- SuperClass
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- SubClass
- NaN
- Source
- CNP0277871
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 0.97 |
| LogS | -1.818 | LogD | 0.845 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.782 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.942 | Caco-2 | -4.299 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.409 | PPB | 58.857 |
| VD | 1.93 | Fu | 0.673 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.777 |
| CYP2C19 inhibitor | 0.71 | CYP2C19 substrate | 0.836 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.979 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.612 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.847 | CL | 13.84 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.182 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.738 | Eye Corrosion | 0.976 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.992 | IGC50 | 3.489 |
| LC50FM | 4.095 | LC50DM | 5.01 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.843 | NR-Aromatase | 0.061 |
| NR-ER | 0.339 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.393 | SR-ARE | 0.08 |
| SR-ATAD5 | 0.619 | SR-HSE | 0.23 |
| SR-MMP | 0.039 | SR-p53 | 0.209 |
Similar covalent drugs
No similar covalent drugs found for this compound.