Compound information
- Natural Products
- ZC1115656
- Molecular Formula
- C14H18BNO5
- Molecular Weight
- 291.127803076 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
- InChI
- InChI=1S/C14H18BNO5/c1-13(2)14(3,4)21-15(20-13)9-12(17)10-5-7-11(8-6-10)16(18)19/h5-8H,9H2,1-4H3
- InChI Key
- ONNJYNKQIBMYQA-UHFFFAOYSA-N
- SMILES
- CC1(C)OB(CC(=O)c2ccc([N+](=O)[O-])cc2)OC1(C)C
- Source
- ZINC000170005884
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 78.67 Å2 | LogP | 2.983 |
| LogS | -4.481 | LogD | 2.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.441 | Pgp substrate | 0.01 |
| HIA | 0.968 | F20 % | 0.85 |
| F30 % | 0.488 | Caco-2 | -4.552 |
| MDCK | -4.497 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 72.215 |
| VD | 1.364 | Fu | 0.665 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.259 | CYP1A2 substrate | 0.571 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.686 | CYP2C19 substrate | 0.929 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.381 |
| CYP2C9 substrate | 0.218 | CYP2D6 inhibitor | 0.109 |
| CYP2D6 substrate | 0.816 | CYP2E1 substrate | 0.945 |
| CYP3A4 inhibitor | 0.147 | CYP3A4 substrate | 0.92 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.217 | CL | 10.98 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.788 | Rat Oral Acute Toxicity | 0.176 |
| FDAMDD | 0.003 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.839 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.937 | Respiratory Toxicity | 0.856 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.102 | IGC50 | 4.434 |
| LC50FM | 4.85 | LC50DM | 6.053 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.455 |
| NR-AhR | 0.039 | NR-Aromatase | 0.591 |
| NR-ER | 0.726 | NR-ER-LBD | 0.802 |
| NR-PPAR-gamma | 0.713 | SR-ARE | 0.678 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.966 |
| SR-MMP | 0.947 | SR-p53 | 0.955 |
Similar covalent drugs
No similar covalent drugs found for this compound.