Compound information
- Natural Products
- ZC169468
- Molecular Formula
- C10H8O3
- Molecular Weight
- 176.047344116 g/mol
- Structure
-
- IUPAC Name
- (Z)-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/b2-1-
- InChI Key
- HZUFMSJUNLSDSZ-UPHRSURJSA-N
- SMILES
- O=C/C=C\c1ccc2c(c1)OCO2
- Source
- ZINC000004523378
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 | 1.337 |
| LogS | -2.496 | LogD | 1.084 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.885 | Caco-2 | -4.391 |
| MDCK | -4.574 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.592 | PPB | 63.533 |
| VD | 0.742 | Fu | 0.277 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.771 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.332 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.058 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.934 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.954 |
| CYP3A4 inhibitor | 0.664 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.922 | CL | 12.805 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.251 | Rat Oral Acute Toxicity | 0.032 |
| FDAMDD | 0.456 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.918 | Eye Corrosion | 0.985 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.702 | IGC50 | 3.894 |
| LC50FM | 4.446 | LC50DM | 6.338 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.017 | NR-Aromatase | 0.029 |
| NR-ER | 0.136 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.244 | SR-ARE | 0.38 |
| SR-ATAD5 | 0.405 | SR-HSE | 0.009 |
| SR-MMP | 0.008 | SR-p53 | 0.149 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.