Compound information
- Natural Products
- ZC14903
- Molecular Formula
- C8H8BNO4
- Molecular Weight
- 193.054638136 g/mol
- Structure
-
- IUPAC Name
- [3-[(E)-2-nitrovinyl]phenyl]boronic acid
- InChI
- InChI=1S/C8H8BNO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-6,11-12H/b5-4+
- InChI Key
- WBBJYMBZMJTILK-SNAWJCMRSA-N
- SMILES
- O=[N+]([O-])/C=C/c1cccc(B(O)O)c1
- Source
- ZINC000169745556
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.6 Å2 | LogP | 1.245 |
| LogS | -6.001 | LogD | 1.257 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.01 |
| HIA | 0.703 | F20 % | 0.03 |
| F30 % | 0.0 | Caco-2 | -4.591 |
| MDCK | -4.363 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.153 | PPB | 84.176 |
| VD | 0.302 | Fu | 1.054 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.981 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.452 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.244 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.727 | CL | 9.626 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.854 | Rat Oral Acute Toxicity | 0.176 |
| FDAMDD | 0.043 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.042 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.505 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.584 | IGC50 | 4.731 |
| LC50FM | 5.243 | LC50DM | 3.952 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.995 |
| NR-AhR | 0.08 | NR-Aromatase | 0.924 |
| NR-ER | 0.828 | NR-ER-LBD | 0.88 |
| NR-PPAR-gamma | 0.974 | SR-ARE | 0.947 |
| SR-ATAD5 | 0.988 | SR-HSE | 0.996 |
| SR-MMP | 0.115 | SR-p53 | 1.0 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.