Compound information
- Natural Products
- ZC1659029
- Molecular Formula
- C14H18BNO4
- Molecular Weight
- 275.132888456 g/mol
- Structure
-
- IUPAC Name
- 4,4,5,5-tetramethyl-2-[(E)-2-(3-nitrophenyl)vinyl]-1,3,2-dioxaborolane
- InChI
- InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-8-11-6-5-7-12(10-11)16(17)18/h5-10H,1-4H3/b9-8+
- InChI Key
- JVIRYYKYGQOSPF-CMDGGOBGSA-N
- SMILES
- CC1(C)OB(/C=C/c2cccc([N+](=O)[O-])c2)OC1(C)C
- Source
- ZINC000170027226
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 | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 61.6 Å2 | LogP | 3.792 |
| LogS | -5.246 | LogD | 3.628 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.253 | Pgp substrate | 0.022 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.862 | Caco-2 | -4.765 |
| MDCK | -4.395 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.713 | PPB | 94.208 |
| VD | 1.554 | Fu | 1.062 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.229 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.887 | CYP2B6 substrate | 0.786 |
| CYP2C19 inhibitor | 0.914 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.329 |
| CYP2C9 substrate | 0.533 | CYP2D6 inhibitor | 0.706 |
| CYP2D6 substrate | 0.73 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.489 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.153 | CL | 11.672 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.591 | Rat Oral Acute Toxicity | 0.25 |
| FDAMDD | 0.02 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.796 | Eye Corrosion | 0.933 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.003 | IGC50 | 4.271 |
| LC50FM | 5.483 | LC50DM | 6.36 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.69 |
| NR-AhR | 0.01 | NR-Aromatase | 0.957 |
| NR-ER | 0.808 | NR-ER-LBD | 0.811 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.926 | SR-HSE | 0.986 |
| SR-MMP | 0.899 | SR-p53 | 0.997 |
Similar covalent drugs
No similar covalent drugs found for this compound.