Compound information
- Natural Products
- ZC64612
- Molecular Formula
- C8H6BF3O3
- Molecular Weight
- 218.036209112 g/mol
- Structure
-
- IUPAC Name
- [3-formyl-5-(trifluoromethyl)phenyl]boronic acid
- InChI
- InChI=1S/C8H6BF3O3/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-4,14-15H
- InChI Key
- PUGXLUVQWNOCAW-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(B(O)O)cc(C(F)(F)F)c1
- Source
- ZINC000169955642
Warheads
- Aldehydic carbonyl
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 1.601 |
| LogS | -2.441 | LogD | 2.175 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.007 |
| HIA | 0.55 | F20 % | 0.05 |
| F30 % | 0.0 | Caco-2 | -4.633 |
| MDCK | -4.415 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.576 | PPB | 82.439 |
| VD | 1.523 | Fu | 0.96 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.603 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.503 |
| CYP2C19 inhibitor | 0.188 | CYP2C19 substrate | 0.644 |
| CYP2C8 substrate | 0.351 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.174 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.269 | CYP2E1 substrate | 0.582 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.797 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 9.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.48 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.943 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.051 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.184 | IGC50 | 3.233 |
| LC50FM | 4.903 | LC50DM | 3.929 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.907 |
| NR-AhR | 0.006 | NR-Aromatase | 0.941 |
| NR-ER | 0.602 | NR-ER-LBD | 0.676 |
| NR-PPAR-gamma | 0.957 | SR-ARE | 0.265 |
| SR-ATAD5 | 0.921 | SR-HSE | 0.983 |
| SR-MMP | 0.034 | SR-p53 | 0.994 |
Similar covalent drugs
No similar covalent drugs found for this compound.