Compound information
- Natural Products
- ZC104694
- Molecular Formula
- C16H25BN2O7S
- Molecular Weight
- 400.14755254 g/mol
- Structure
-
- IUPAC Name
- [3-(4-tert-butoxycarbonylpiperazin-1-yl)sulfonyl-4-methoxy-phenyl]boronic acid
- InChI
- InChI=1S/C16H25BN2O7S/c1-16(2,3)26-15(20)18-7-9-19(10-8-18)27(23,24)14-11-12(17(21)22)5-6-13(14)25-4/h5-6,11,21-22H,7-10H2,1-4H3
- InChI Key
- SKELWGXKWWICSI-UHFFFAOYSA-N
- SMILES
- COc1ccc(B(O)O)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000230548566
Warheads
- Carbamate
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 116.61 Å2 | LogP | 1.232 |
| LogS | -2.959 | LogD | 1.83 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.056 |
| HIA | 0.895 | F20 % | 0.036 |
| F30 % | 0.0 | Caco-2 | -5.005 |
| MDCK | -5.337 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.963 | PPB | 94.79 |
| VD | 1.568 | Fu | 0.868 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.365 |
| CYP2A6 substrate | 0.371 | CYP2B6 substrate | 0.483 |
| CYP2C19 inhibitor | 0.125 | CYP2C19 substrate | 0.552 |
| CYP2C8 substrate | 0.545 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.571 | CYP2E1 substrate | 0.205 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.599 | CL | 6.375 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.098 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.025 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.59 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.183 | Respiratory Toxicity | 0.182 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.889 | IGC50 | 2.348 |
| LC50FM | 2.9 | LC50DM | 0.881 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.7 |
| NR-AhR | 0.076 | NR-Aromatase | 0.917 |
| NR-ER | 0.336 | NR-ER-LBD | 0.634 |
| NR-PPAR-gamma | 0.671 | SR-ARE | 0.78 |
| SR-ATAD5 | 0.803 | SR-HSE | 0.966 |
| SR-MMP | 0.036 | SR-p53 | 0.982 |
Similar covalent drugs
No similar covalent drugs found for this compound.