Compound information
- Natural Products
- ZC767408
- Molecular Formula
- C12H10O4
- Molecular Weight
- 218.0579088 g/mol
- Structure
-
- IUPAC Name
- (2E,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-ZPUQHVIOSA-N
- SMILES
- O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
- Source
- ZINC000001870371
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 | 2.989 |
| LogS | -3.818 | LogD | 1.838 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.982 |
| F30 % | 0.956 | Caco-2 | -4.563 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 73.534 |
| VD | 0.19 | Fu | 1.502 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.059 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.011 | CYP2C19 substrate | 0.609 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.378 |
| CYP2D6 substrate | 0.6 | CYP2E1 substrate | 0.727 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.671 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.93 | CL | 11.008 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.197 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.269 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.936 | Respiratory Toxicity | 0.506 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.4 | IGC50 | 3.029 |
| LC50FM | 3.519 | LC50DM | 4.225 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.342 |
| NR-AhR | 0.821 | NR-Aromatase | 0.038 |
| NR-ER | 0.481 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.757 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.724 | SR-HSE | 0.168 |
| SR-MMP | 0.014 | SR-p53 | 0.122 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.