Compound information
- Natural Products
- ZC1607884
- Molecular Formula
- C17H25BrN2O6S
- Molecular Weight
- 464.06166962 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2-bromo-4,5-dimethoxy-phenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C17H25BrN2O6S/c1-17(2,3)26-16(21)19-6-8-20(9-7-19)27(22,23)15-11-14(25-5)13(24-4)10-12(15)18/h10-11H,6-9H2,1-5H3
- InChI Key
- UVEWZVROHGHGOH-UHFFFAOYSA-N
- SMILES
- COc1cc(Br)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
- Source
- ZINC000040024864
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 85.38 Å2 | LogP | 2.785 |
| LogS | -4.188 | LogD | 3.259 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.143 | Pgp substrate | 0.029 |
| HIA | 0.967 | F20 % | 0.951 |
| F30 % | 0.951 | Caco-2 | -4.857 |
| MDCK | -4.845 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.88 | PPB | 98.164 |
| VD | 2.637 | Fu | 0.55 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.46 | CYP1A2 substrate | 0.505 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.509 |
| CYP2C19 inhibitor | 0.861 | CYP2C19 substrate | 0.534 |
| CYP2C8 substrate | 0.599 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.231 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.293 | CYP2E1 substrate | 0.449 |
| CYP3A4 inhibitor | 0.2 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 5.322 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.393 | Rat Oral Acute Toxicity | 0.166 |
| FDAMDD | 0.043 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.861 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.705 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.46 | IGC50 | 4.548 |
| LC50FM | 2.83 | LC50DM | 3.927 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.51 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.042 | NR-Aromatase | 0.097 |
| NR-ER | 0.318 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.108 | SR-ARE | 0.69 |
| SR-ATAD5 | 0.39 | SR-HSE | 0.059 |
| SR-MMP | 0.058 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.