Compound information
- Natural Products
- ZC1577667
- Molecular Formula
- C16H23BrN2O5S
- Molecular Weight
- 434.051104936 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-bromo-2-methoxy-phenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H23BrN2O5S/c1-16(2,3)24-15(20)18-7-9-19(10-8-18)25(21,22)14-11-12(17)5-6-13(14)23-4/h5-6,11H,7-10H2,1-4H3
- InChI Key
- OYPZRUFXBRMDHW-UHFFFAOYSA-N
- SMILES
- COc1ccc(Br)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000044606409
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 76.15 Å2 | LogP | 3.084 |
| LogS | -4.043 | LogD | 3.412 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.175 | Pgp substrate | 0.015 |
| HIA | 0.973 | F20 % | 0.983 |
| F30 % | 0.975 | Caco-2 | -4.694 |
| MDCK | -4.944 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 96.935 |
| VD | 2.422 | Fu | 0.638 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.597 | CYP1A2 substrate | 0.525 |
| CYP2A6 substrate | 0.58 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.338 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.695 | CYP2E1 substrate | 0.764 |
| CYP3A4 inhibitor | 0.318 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.54 | CL | 6.409 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.727 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.742 | Rat Oral Acute Toxicity | 0.222 |
| FDAMDD | 0.075 | Skin Sensitization | 0.034 |
| Carcinogenicity | 0.96 | Eye Corrosion | 0.032 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.836 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.551 | IGC50 | 3.874 |
| LC50FM | 3.198 | LC50DM | 3.944 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.037 | NR-Aromatase | 0.381 |
| NR-ER | 0.267 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.12 | SR-ARE | 0.721 |
| SR-ATAD5 | 0.388 | SR-HSE | 0.071 |
| SR-MMP | 0.054 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.