Compound information
- Natural Products
- ZC1650913
- Molecular Formula
- C14H17BF2O3
- Molecular Weight
- 282.123881244 g/mol
- Structure
-
- IUPAC Name
- 1-(2,4-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
- InChI
- InChI=1S/C14H17BF2O3/c1-13(2)14(3,4)20-15(19-13)8-12(18)10-6-5-9(16)7-11(10)17/h5-7H,8H2,1-4H3
- InChI Key
- TUWPYTQGYKONSB-UHFFFAOYSA-N
- SMILES
- CC1(C)OB(CC(=O)c2ccc(F)cc2F)OC1(C)C
- Source
- ZINC000170007064
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 3.446 |
| LogS | -4.418 | LogD | 3.215 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.009 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.96 | Caco-2 | -4.352 |
| MDCK | -4.395 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 43.721 |
| VD | 2.606 | Fu | 0.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.207 | CYP1A2 substrate | 0.582 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.765 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.596 |
| CYP2C9 substrate | 0.55 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.824 | CYP2E1 substrate | 0.888 |
| CYP3A4 inhibitor | 0.15 | CYP3A4 substrate | 0.915 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.148 | CL | 11.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.595 | Rat Oral Acute Toxicity | 0.19 |
| FDAMDD | 0.019 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.928 | Eye Corrosion | 0.994 |
| Eye Irritation | 0.806 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.949 | IGC50 | 4.349 |
| LC50FM | 5.023 | LC50DM | 6.447 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.236 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.011 | NR-Aromatase | 0.46 |
| NR-ER | 0.406 | NR-ER-LBD | 0.637 |
| NR-PPAR-gamma | 0.757 | SR-ARE | 0.233 |
| SR-ATAD5 | 0.577 | SR-HSE | 0.96 |
| SR-MMP | 0.85 | SR-p53 | 0.925 |
Similar covalent drugs
No similar covalent drugs found for this compound.