Compound information
- Natural Products
- ZC103999
- Molecular Formula
- C16H25BN2O6S
- Molecular Weight
- 384.15263792 g/mol
- Structure
-
- IUPAC Name
- [3-(4-tert-butoxycarbonylpiperazin-1-yl)sulfonyl-4-methyl-phenyl]boronic acid
- InChI
- InChI=1S/C16H25BN2O6S/c1-12-5-6-13(17(21)22)11-14(12)26(23,24)19-9-7-18(8-10-19)15(20)25-16(2,3)4/h5-6,11,21-22H,7-10H2,1-4H3
- InChI Key
- PMWSSCJJHFBRRM-UHFFFAOYSA-N
- SMILES
- Cc1ccc(B(O)O)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000230536451
Warheads
- Carbamate
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 107.38 Å2 | LogP | 1.766 |
| LogS | -3.26 | LogD | 2.562 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.037 |
| HIA | 0.92 | F20 % | 0.423 |
| F30 % | 0.0 | Caco-2 | -4.825 |
| MDCK | -4.789 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.936 | PPB | 95.833 |
| VD | 1.877 | Fu | 0.893 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.383 |
| CYP2A6 substrate | 0.335 | CYP2B6 substrate | 0.526 |
| CYP2C19 inhibitor | 0.463 | CYP2C19 substrate | 0.622 |
| CYP2C8 substrate | 0.526 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.594 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.452 | CL | 7.628 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.098 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.167 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.056 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.809 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.371 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.922 | IGC50 | 2.797 |
| LC50FM | 3.107 | LC50DM | 1.411 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.659 |
| NR-AhR | 0.049 | NR-Aromatase | 0.939 |
| NR-ER | 0.313 | NR-ER-LBD | 0.599 |
| NR-PPAR-gamma | 0.704 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.776 | SR-HSE | 0.964 |
| SR-MMP | 0.021 | SR-p53 | 0.979 |
Similar covalent drugs
No similar covalent drugs found for this compound.