Compound information
- Natural Products
- ZC103985
- Molecular Formula
- C15H22BFN2O6S
- Molecular Weight
- 388.127566044 g/mol
- Structure
-
- IUPAC Name
- [3-(4-tert-butoxycarbonylpiperazin-1-yl)sulfonyl-4-fluoro-phenyl]boronic acid
- InChI
- InChI=1S/C15H22BFN2O6S/c1-15(2,3)25-14(20)18-6-8-19(9-7-18)26(23,24)13-10-11(16(21)22)4-5-12(13)17/h4-5,10,21-22H,6-9H2,1-3H3
- InChI Key
- WRGLCSKZIABGTP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B(O)O)ccc2F)CC1
- Source
- ZINC001772572532
Warheads
- Carbamate
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 107.38 Å2 | LogP | 1.551 |
| LogS | -3.082 | LogD | 2.269 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.038 |
| HIA | 0.9 | F20 % | 0.088 |
| F30 % | 0.0 | Caco-2 | -4.925 |
| MDCK | -4.462 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 96.488 |
| VD | 1.972 | Fu | 0.879 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.377 |
| CYP2A6 substrate | 0.332 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.528 | CYP2C19 substrate | 0.617 |
| CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.579 | CYP2E1 substrate | 0.244 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.44 | CL | 7.407 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.378 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.045 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.718 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.378 | Respiratory Toxicity | 0.107 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.949 | IGC50 | 2.675 |
| LC50FM | 3.079 | LC50DM | 1.351 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.683 |
| NR-AhR | 0.061 | NR-Aromatase | 0.931 |
| NR-ER | 0.319 | NR-ER-LBD | 0.609 |
| NR-PPAR-gamma | 0.738 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.964 |
| SR-MMP | 0.024 | SR-p53 | 0.979 |
Similar covalent drugs
No similar covalent drugs found for this compound.