Compound information
- Natural Products
- ZC168635
- Molecular Formula
- C10H8O3
- Molecular Weight
- 176.047344116 g/mol
- Structure
-
- IUPAC Name
- (E)-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-OWOJBTEDSA-N
- SMILES
- O=C/C=C/c1ccc2c(c1)OCO2
- Source
- ZINC000001608655
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 | 1.869 |
| LogS | -2.304 | LogD | 1.745 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.953 | Caco-2 | -4.486 |
| MDCK | -4.487 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.779 | PPB | 56.909 |
| VD | 0.568 | Fu | 1.053 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.775 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.093 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.991 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.443 | CYP3A4 substrate | 0.949 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.848 | CL | 12.131 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.393 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.959 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.718 | IGC50 | 3.661 |
| LC50FM | 4.61 | LC50DM | 5.979 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.317 | NR-Aromatase | 0.052 |
| NR-ER | 0.547 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.421 | SR-ARE | 0.195 |
| SR-ATAD5 | 0.705 | SR-HSE | 0.164 |
| SR-MMP | 0.11 | SR-p53 | 0.115 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.