Compound information
- Natural Products
- ZC20705
- Molecular Formula
- C10H11BO4
- Molecular Weight
- 206.075039232 g/mol
- Structure
-
- IUPAC Name
- [3-[(Z)-3-methoxy-3-oxo-prop-1-enyl]phenyl]boronic acid
- InChI
- InChI=1S/C10H11BO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-7,13-14H,1H3/b6-5-
- InChI Key
- DZTWTEGVKAHSGN-WAYWQWQTSA-N
- SMILES
- COC(=O)/C=C\c1cccc(B(O)O)c1
- Source
- ZINC000195759079
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.76 Å2 | LogP | 1.188 |
| LogS | -2.559 | LogD | 0.975 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.008 |
| HIA | 0.648 | F20 % | 0.477 |
| F30 % | 0.0 | Caco-2 | -4.748 |
| MDCK | -5.078 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 87.473 |
| VD | 0.937 | Fu | 0.283 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.544 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.075 | CYP2C19 substrate | 0.542 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.733 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.633 | CYP2E1 substrate | 0.173 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.02 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.873 | CL | 10.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.229 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.509 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.489 | IGC50 | 2.986 |
| LC50FM | 4.111 | LC50DM | 3.489 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.882 |
| NR-AhR | 0.005 | NR-Aromatase | 0.029 |
| NR-ER | 0.154 | NR-ER-LBD | 0.429 |
| NR-PPAR-gamma | 0.667 | SR-ARE | 0.926 |
| SR-ATAD5 | 0.938 | SR-HSE | 0.882 |
| SR-MMP | 0.008 | SR-p53 | 0.995 |
Similar covalent drugs
No similar covalent drugs found for this compound.