Compound information
- Natural Products
- NACP121580
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.031694052 g/mol
- Structure
-
- IUPAC Name
- 1,3-benzodioxole-5-carbaldehyde
- InChI
- InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
- InChI Key
- SATCULPHIDQDRE-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C2OCOC2=C1
- CAS
- 120-57-0
- SuperClass
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- SubClass
- NaN
- Source
- CNP0179491
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | 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 | 1.231 |
| LogS | -2.048 | LogD | 1.132 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.984 |
| F30 % | 0.897 | Caco-2 | -4.417 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.764 | PPB | 57.656 |
| VD | 0.961 | Fu | 0.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.694 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.625 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.668 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.358 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.872 | CL | 12.481 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.112 | Skin Sensitization | 0.567 |
| Carcinogenicity | 0.892 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.578 | IGC50 | 2.967 |
| LC50FM | 4.102 | LC50DM | 4.585 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.354 | NR-Aromatase | 0.051 |
| NR-ER | 0.322 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.21 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.69 | SR-HSE | 0.176 |
| SR-MMP | 0.113 | SR-p53 | 0.246 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.