Compound information
- Natural Products
- ZC725734
- Molecular Formula
- C11H10O3
- Molecular Weight
- 190.06299418 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(1,3-benzodioxol-5-yl)-2-methyl-prop-2-enal
- InChI
- InChI=1S/C11H10O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-6H,7H2,1H3/b8-4+
- InChI Key
- VLNPUVFEUOBXDK-XBXARRHUSA-N
- SMILES
- C/C(C=O)=C\c1ccc2c(c1)OCO2
- Source
- ZINC000004811709
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 2.33 |
| LogS | -2.873 | LogD | 2.039 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.965 | Caco-2 | -4.403 |
| MDCK | -4.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.503 | PPB | 68.705 |
| VD | 0.672 | Fu | 1.06 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.881 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.182 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.929 |
| CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.938 |
| CYP3A4 inhibitor | 0.831 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.788 | CL | 12.613 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.324 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.731 | Eye Corrosion | 0.96 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.724 | IGC50 | 3.353 |
| LC50FM | 4.493 | LC50DM | 6.136 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.219 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.64 | NR-Aromatase | 0.101 |
| NR-ER | 0.583 | NR-ER-LBD | 0.454 |
| NR-PPAR-gamma | 0.294 | SR-ARE | 0.711 |
| SR-ATAD5 | 0.735 | SR-HSE | 0.802 |
| SR-MMP | 0.095 | SR-p53 | 0.62 |
Similar covalent drugs
No similar covalent drugs found for this compound.