Compound information
- Natural Products
- ZC347243
- Molecular Formula
- C17H20BNO4
- Molecular Weight
- 313.14853852 g/mol
- Structure
-
- IUPAC Name
- 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-5-12(6-8-13)11-19-14(20)9-10-15(19)21/h5-10H,11H2,1-4H3
- InChI Key
- DROVAVNVMSFFHB-UHFFFAOYSA-N
- SMILES
- CC1(C)OB(c2ccc(CN3C(=O)C=CC3=O)cc2)OC1(C)C
- Source
- ZINC000169745735
Warheads
- Acrylamide
-
- Acrylamide
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 3.149 |
| LogS | -5.047 | LogD | 3.172 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.882 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.978 |
| F30 % | 0.4 | Caco-2 | -4.709 |
| MDCK | -4.388 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 83.793 |
| VD | 2.144 | Fu | 1.243 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.2 | CYP1A2 substrate | 0.475 |
| CYP2A6 substrate | 0.462 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.591 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 0.776 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.366 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.106 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.403 | CL | 11.013 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.172 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.796 |
| FDAMDD | 0.016 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.521 | Eye Corrosion | 0.056 |
| Eye Irritation | 0.854 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.675 | IGC50 | 3.94 |
| LC50FM | 4.126 | LC50DM | 5.329 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.003 | NR-Aromatase | 0.843 |
| NR-ER | 0.522 | NR-ER-LBD | 0.623 |
| NR-PPAR-gamma | 0.919 | SR-ARE | 0.74 |
| SR-ATAD5 | 0.48 | SR-HSE | 0.934 |
| SR-MMP | 0.946 | SR-p53 | 0.897 |
Similar covalent drugs
No similar covalent drugs found for this compound.