Compound information
- Natural Products
- ZC20396
- Molecular Formula
- C11H13BO4
- Molecular Weight
- 220.090689296 g/mol
- Structure
-
- IUPAC Name
- [4-[(E)-3-ethoxy-3-oxo-prop-1-enyl]phenyl]boronic acid
- InChI
- InChI=1S/C11H13BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8,14-15H,2H2,1H3/b8-5+
- InChI Key
- OVNZUEJWYIMMSW-VMPITWQZSA-N
- SMILES
- CCOC(=O)/C=C/c1ccc(B(O)O)cc1
- Source
- ZINC000169745387
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.76 Å2 | LogP | 1.961 |
| LogS | -2.659 | LogD | 2.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.007 |
| HIA | 0.863 | F20 % | 0.914 |
| F30 % | 0.0 | Caco-2 | -4.664 |
| MDCK | -4.212 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.38 | PPB | 77.52 |
| VD | 0.4 | Fu | 0.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.51 |
| CYP2A6 substrate | 0.434 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.012 | CYP2C19 substrate | 0.555 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.429 | CYP2E1 substrate | 0.134 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.709 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.611 | CL | 11.177 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.301 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.432 | IGC50 | 3.387 |
| LC50FM | 4.674 | LC50DM | 3.771 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.982 |
| NR-AhR | 0.024 | NR-Aromatase | 0.94 |
| NR-ER | 0.879 | NR-ER-LBD | 0.802 |
| NR-PPAR-gamma | 0.983 | SR-ARE | 0.746 |
| SR-ATAD5 | 0.982 | SR-HSE | 0.988 |
| SR-MMP | 0.011 | SR-p53 | 0.997 |
Similar covalent drugs
No similar covalent drugs found for this compound.