Compound information
- Natural Products
- ZC749897
- Molecular Formula
- C12H10O4
- Molecular Weight
- 218.0579088 g/mol
- Structure
-
- IUPAC Name
- (2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
- InChI
- InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2-
- InChI Key
- RHBGITBPARBDPH-TZFCGSKZSA-N
- SMILES
- O=C(O)/C=C\C=C\c1ccc2c(c1)OCO2
- Source
- ZINC000013099346
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.76 Å2 | LogP | 2.454 |
| LogS | -3.65 | LogD | 1.106 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.898 | Caco-2 | -4.755 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.104 | PPB | 72.861 |
| VD | 0.35 | Fu | 0.78 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.011 | CYP2C19 substrate | 0.632 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.631 |
| CYP2D6 substrate | 0.577 | CYP2E1 substrate | 0.73 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.597 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.936 | CL | 12.236 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.2 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.452 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.914 | Respiratory Toxicity | 0.589 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.437 | IGC50 | 2.841 |
| LC50FM | 3.484 | LC50DM | 4.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.02 | NR-Aromatase | 0.024 |
| NR-ER | 0.122 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.289 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.258 | SR-HSE | 0.003 |
| SR-MMP | 0.009 | SR-p53 | 0.157 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.