Compound information
- Natural Products
- ZC168393
- Molecular Formula
- C11H10O3
- Molecular Weight
- 190.06299418 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enal
- InChI
- InChI=1S/C11H10O3/c12-5-1-2-9-3-4-10-11(8-9)14-7-6-13-10/h1-5,8H,6-7H2/b2-1+
- InChI Key
- QLMGOPJBUUNBHB-OWOJBTEDSA-N
- SMILES
- O=C/C=C/c1ccc2c(c1)OCCO2
- Source
- ZINC000049806544
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 | 1.728 |
| LogS | -2.712 | LogD | 1.929 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.519 |
| HIA | 0.962 | F20 % | 0.859 |
| F30 % | 0.079 | Caco-2 | -4.488 |
| MDCK | -4.491 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.765 | PPB | 49.471 |
| VD | 0.926 | Fu | 1.033 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.648 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.132 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.949 |
| CYP2D6 substrate | 0.879 | CYP2E1 substrate | 0.669 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.725 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.464 | CL | 11.514 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.375 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.235 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.907 | Eye Corrosion | 0.507 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.83 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.907 | IGC50 | 3.655 |
| LC50FM | 4.22 | LC50DM | 5.473 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.136 | NR-Aromatase | 0.063 |
| NR-ER | 0.614 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.446 | SR-ARE | 0.6 |
| SR-ATAD5 | 0.717 | SR-HSE | 0.17 |
| SR-MMP | 0.187 | SR-p53 | 0.289 |
Similar covalent drugs
No similar covalent drugs found for this compound.