Compound information
- Natural Products
- ZC63203
- Molecular Formula
- C11H12BFO4
- Molecular Weight
- 238.081267484 g/mol
- Structure
-
- IUPAC Name
- [5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2-fluoro-phenyl]boronic acid
- InChI
- InChI=1S/C11H12BFO4/c1-2-17-11(14)6-4-8-3-5-10(13)9(7-8)12(15)16/h3-7,15-16H,2H2,1H3/b6-4+
- InChI Key
- FWSMEQXPHWAOMM-GQCTYLIASA-N
- SMILES
- CCOC(=O)/C=C/c1ccc(F)c(B(O)O)c1
- Source
- ZINC000169934698
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.76 Å2 | LogP | 2.306 |
| LogS | -2.91 | LogD | 2.419 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.196 | Pgp substrate | 0.013 |
| HIA | 0.852 | F20 % | 0.956 |
| F30 % | 0.0 | Caco-2 | -4.734 |
| MDCK | -4.288 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.547 | PPB | 84.939 |
| VD | 0.544 | Fu | 0.891 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.604 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.588 |
| CYP2C8 substrate | 0.684 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.666 | CYP2E1 substrate | 0.122 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.895 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.569 | CL | 11.659 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.347 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.942 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.307 | IGC50 | 3.124 |
| LC50FM | 4.972 | LC50DM | 3.766 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.994 |
| NR-AhR | 0.207 | NR-Aromatase | 0.988 |
| NR-ER | 0.836 | NR-ER-LBD | 0.783 |
| NR-PPAR-gamma | 0.991 | SR-ARE | 0.943 |
| SR-ATAD5 | 0.99 | SR-HSE | 0.995 |
| SR-MMP | 0.022 | SR-p53 | 0.999 |
Similar covalent drugs
No similar covalent drugs found for this compound.