Compound information
- Natural Products
- ZC21114
- Molecular Formula
- C11H13BO4
- Molecular Weight
- 220.090689296 g/mol
- Structure
-
- IUPAC Name
- [4-[(Z)-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-YVMONPNESA-N
- SMILES
- CCOC(=O)/C=C\c1ccc(B(O)O)cc1
- Source
- ZINC000195785430
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 | 1.587 |
| LogS | -2.881 | LogD | 1.448 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.004 |
| HIA | 0.874 | F20 % | 0.756 |
| F30 % | 0.0 | Caco-2 | -4.622 |
| MDCK | -4.501 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 76.895 |
| VD | 0.752 | Fu | 0.209 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.5 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.546 |
| CYP2C19 inhibitor | 0.039 | CYP2C19 substrate | 0.536 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.272 | CYP2E1 substrate | 0.122 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.572 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.779 | CL | 11.265 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.129 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.117 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.437 | IGC50 | 3.128 |
| LC50FM | 4.333 | LC50DM | 3.451 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.9 |
| NR-AhR | 0.006 | NR-Aromatase | 0.04 |
| NR-ER | 0.168 | NR-ER-LBD | 0.445 |
| NR-PPAR-gamma | 0.708 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.941 | SR-HSE | 0.919 |
| SR-MMP | 0.008 | SR-p53 | 0.996 |
Similar covalent drugs
No similar covalent drugs found for this compound.