Compound information
- Natural Products
- ZC14979
- Molecular Formula
- C9H8BNO2
- Molecular Weight
- 173.064808896 g/mol
- Structure
-
- IUPAC Name
- [3-[(E)-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-DUXPYHPUSA-N
- SMILES
- N#C/C=C/c1cccc(B(O)O)c1
- Source
- ZINC000169743926
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 | 0.921 |
| LogS | -1.664 | LogD | 1.395 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.007 |
| HIA | 0.345 | F20 % | 0.189 |
| F30 % | 0.0 | Caco-2 | -5.085 |
| MDCK | -5.102 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 79.253 |
| VD | 0.564 | Fu | 1.0 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.05 | CYP2C19 substrate | 0.665 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.855 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.469 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.142 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 7.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.228 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.655 | IGC50 | 2.595 |
| LC50FM | 4.037 | LC50DM | 3.311 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.241 | NR-AR-LBD | 0.987 |
| NR-AhR | 0.021 | NR-Aromatase | 0.955 |
| NR-ER | 0.806 | NR-ER-LBD | 0.831 |
| NR-PPAR-gamma | 0.974 | SR-ARE | 0.933 |
| SR-ATAD5 | 0.99 | SR-HSE | 0.989 |
| SR-MMP | 0.019 | SR-p53 | 0.995 |
Similar covalent drugs
No similar covalent drugs found for this compound.