Compound information
- Natural Products
- ZC748659
- Molecular Formula
- C12H10O3
- Molecular Weight
- 202.06299418 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienal
- InChI
- InChI=1S/C12H10O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-8H,9H2/b3-1+,4-2+
- InChI Key
- JGTLDSRAUATRLK-ZPUQHVIOSA-N
- SMILES
- O=C/C=C/C=C/c1ccc2c(c1)OCO2
- Source
- ZINC000032235329
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 2.538 |
| LogS | -3.35 | LogD | 2.657 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.99 |
| F30 % | 0.964 | Caco-2 | -4.54 |
| MDCK | -4.629 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.313 | PPB | 64.472 |
| VD | 0.21 | Fu | 1.372 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.69 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.065 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.93 |
| CYP2D6 substrate | 0.862 | CYP2E1 substrate | 0.676 |
| CYP3A4 inhibitor | 0.057 | CYP3A4 substrate | 0.909 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 11.776 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.097 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.542 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.98 | Eye Corrosion | 0.319 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.099 | IGC50 | 4.233 |
| LC50FM | 4.538 | LC50DM | 6.064 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.301 | NR-Aromatase | 0.051 |
| NR-ER | 0.436 | NR-ER-LBD | 0.502 |
| NR-PPAR-gamma | 0.424 | SR-ARE | 0.943 |
| SR-ATAD5 | 0.677 | SR-HSE | 0.247 |
| SR-MMP | 0.176 | SR-p53 | 0.15 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.