Compound information
- Natural Products
- ZC20433
- Molecular Formula
- C11H13BO4
- Molecular Weight
- 220.090689296 g/mol
- Structure
-
- IUPAC Name
- [3-[(E)-3-ethoxy-3-oxo-prop-1-enyl]phenyl]boronic acid
- InChI
- InChI=1S/C11H13BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8,14-15H,2H2,1H3/b7-6+
- InChI Key
- UIZGQEYEJKAASO-VOTSOKGWSA-N
- SMILES
- CCOC(=O)/C=C/c1cccc(B(O)O)c1
- Source
- ZINC000169745523
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 | 2.016 |
| LogS | -2.316 | LogD | 2.074 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.146 | Pgp substrate | 0.012 |
| HIA | 0.682 | F20 % | 0.627 |
| F30 % | 0.0 | Caco-2 | -4.719 |
| MDCK | -4.291 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.384 | PPB | 84.136 |
| VD | 0.452 | Fu | 0.832 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.643 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.035 | CYP2C19 substrate | 0.568 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.721 | CYP2E1 substrate | 0.141 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.367 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.736 | CL | 11.136 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.383 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.446 | IGC50 | 3.298 |
| LC50FM | 4.735 | LC50DM | 3.733 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.978 |
| NR-AhR | 0.011 | NR-Aromatase | 0.936 |
| NR-ER | 0.867 | NR-ER-LBD | 0.753 |
| NR-PPAR-gamma | 0.981 | SR-ARE | 0.765 |
| SR-ATAD5 | 0.98 | SR-HSE | 0.988 |
| SR-MMP | 0.011 | SR-p53 | 0.996 |
Similar covalent drugs
No similar covalent drugs found for this compound.