Compound information
- Natural Products
- ZC17492
- Molecular Formula
- C9H8BNO2
- Molecular Weight
- 173.064808896 g/mol
- Structure
-
- IUPAC Name
- [3-[(Z)-2-cyanovinyl]phenyl]boronic acid
- InChI
- InChI=1S/C9H8BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-5,7,12-13H/b4-2-
- InChI Key
- YDSLGHLJEJPWNC-RQOWECAXSA-N
- SMILES
- N#C/C=C\c1cccc(B(O)O)c1
- Source
- ZINC000195871070
Warheads
- Nitrile
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.25 Å2 | LogP | 0.704 |
| LogS | -2.829 | LogD | 0.896 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.002 |
| HIA | 0.533 | F20 % | 0.065 |
| F30 % | 0.0 | Caco-2 | -5.032 |
| MDCK | -5.479 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.463 | PPB | 81.0 |
| VD | 1.073 | Fu | 0.204 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.093 | CYP2C19 substrate | 0.642 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.518 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.803 | CYP2E1 substrate | 0.471 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.08 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.853 | CL | 7.411 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.159 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.94 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.77 | IGC50 | 2.821 |
| LC50FM | 3.804 | LC50DM | 3.289 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.832 |
| NR-AhR | 0.035 | NR-Aromatase | 0.077 |
| NR-ER | 0.134 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.664 | SR-ARE | 0.177 |
| SR-ATAD5 | 0.915 | SR-HSE | 0.813 |
| SR-MMP | 0.008 | SR-p53 | 0.989 |
Similar covalent drugs
No similar covalent drugs found for this compound.