Compound information
- Natural Products
- NACP50180
- Molecular Formula
- C10H8O3
- Molecular Weight
- 176.047344116 g/mol
- Structure
-
- IUPAC Name
- 3-(1,3-benzodioxol-5-yl)prop-2-enal
- InChI
- InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2
- InChI Key
- HZUFMSJUNLSDSZ-UHFFFAOYSA-N
- SMILES
- O=CC=CC1=CC=C2OCOC2=C1
- CAS
- 14756-00-4
- SuperClass
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- SubClass
- NaN
- Source
- CNP0233065
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | 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 | 1.716 |
| LogS | -2.395 | LogD | 1.642 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.632 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.906 | Caco-2 | -4.422 |
| MDCK | -4.479 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.7 | PPB | 57.835 |
| VD | 0.879 | Fu | 0.605 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.789 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.181 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.071 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.675 |
| CYP2D6 substrate | 0.954 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.603 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.862 | CL | 13.026 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.755 |
| Mutagenicity | 0.096 | Rat Oral Acute Toxicity | 0.708 |
| FDAMDD | 0.526 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.933 | Eye Corrosion | 0.907 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.22 | IGC50 | 4.779 |
| LC50FM | 5.393 | LC50DM | 6.423 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.314 | NR-AR-LBD | 0.338 |
| NR-AhR | 0.475 | NR-Aromatase | 0.043 |
| NR-ER | 0.469 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.533 | SR-ARE | 0.217 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.526 |
| SR-MMP | 0.139 | SR-p53 | 0.6 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.