Compound information
- Natural Products
- ZC1562768
- Molecular Formula
- C16H23BrN2O4S
- Molecular Weight
- 418.056190316 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-bromo-2-methyl-phenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H23BrN2O4S/c1-12-5-6-13(17)11-14(12)24(21,22)19-9-7-18(8-10-19)15(20)23-16(2,3)4/h5-6,11H,7-10H2,1-4H3
- InChI Key
- GKVIPQTVJOFWSC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Br)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000115408379
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 3.5 |
| LogS | -4.771 | LogD | 3.827 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.311 | Pgp substrate | 0.025 |
| HIA | 0.974 | F20 % | 0.993 |
| F30 % | 0.98 | Caco-2 | -4.494 |
| MDCK | -4.859 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 97.889 |
| VD | 2.593 | Fu | 0.849 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.287 | CYP1A2 substrate | 0.557 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.98 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.804 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.107 |
| CYP2D6 substrate | 0.723 | CYP2E1 substrate | 0.777 |
| CYP3A4 inhibitor | 0.366 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.39 | CL | 6.58 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.795 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.821 | Rat Oral Acute Toxicity | 0.151 |
| FDAMDD | 0.131 | Skin Sensitization | 0.337 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.079 |
| Eye Irritation | 0.054 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.552 | IGC50 | 3.9 |
| LC50FM | 3.324 | LC50DM | 4.565 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.222 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.024 | NR-Aromatase | 0.712 |
| NR-ER | 0.247 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.734 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.079 |
| SR-MMP | 0.022 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.