Compound information
- Natural Products
- ZC63151
- Molecular Formula
- C8H5BF3NO2
- Molecular Weight
- 215.03654346 g/mol
- Structure
-
- IUPAC Name
- [3-cyano-5-(trifluoromethyl)phenyl]boronic acid
- InChI
- InChI=1S/C8H5BF3NO2/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,14-15H
- InChI Key
- CTJAWCWPRYNDDQ-UHFFFAOYSA-N
- SMILES
- N#Cc1cc(B(O)O)cc(C(F)(F)F)c1
- Source
- ZINC000169744772
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.25 Å2 | LogP | 1.515 |
| LogS | -2.717 | LogD | 2.256 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.347 | Pgp substrate | 0.005 |
| HIA | 0.521 | F20 % | 0.034 |
| F30 % | 0.0 | Caco-2 | -4.591 |
| MDCK | -4.418 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.376 | PPB | 84.742 |
| VD | 1.799 | Fu | 1.18 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.468 |
| CYP2C19 inhibitor | 0.218 | CYP2C19 substrate | 0.645 |
| CYP2C8 substrate | 0.349 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.125 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.221 | CYP2E1 substrate | 0.48 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.812 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 8.86 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.233 |
| FDAMDD | 0.748 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.491 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.019 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.673 | IGC50 | 3.113 |
| LC50FM | 4.806 | LC50DM | 4.451 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.536 | NR-AR-LBD | 0.868 |
| NR-AhR | 0.008 | NR-Aromatase | 0.958 |
| NR-ER | 0.49 | NR-ER-LBD | 0.681 |
| NR-PPAR-gamma | 0.955 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.915 | SR-HSE | 0.985 |
| SR-MMP | 0.023 | SR-p53 | 0.995 |
Similar covalent drugs
No similar covalent drugs found for this compound.