Compound information
- Natural Products
- ZC1984175
- Molecular Formula
- C17H25BrN2O4S
- Molecular Weight
- 432.07184038 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-bromo-2,6-dimethyl-phenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C17H25BrN2O4S/c1-12-10-14(18)11-13(2)15(12)25(22,23)20-8-6-19(7-9-20)16(21)24-17(3,4)5/h10-11H,6-9H2,1-5H3
- InChI Key
- KGGZKBSOILTWJQ-UHFFFAOYSA-N
- SMILES
- Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
- Source
- ZINC000230541006
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 4.139 |
| LogS | -5.182 | LogD | 3.811 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.019 |
| HIA | 0.98 | F20 % | 0.301 |
| F30 % | 0.952 | Caco-2 | -5.21 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 98.537 |
| VD | 3.093 | Fu | 0.691 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.915 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.55 | CYP2C9 inhibitor | 0.19 |
| CYP2C9 substrate | 0.411 | CYP2D6 inhibitor | 0.138 |
| CYP2D6 substrate | 0.291 | CYP2E1 substrate | 0.359 |
| CYP3A4 inhibitor | 0.42 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.536 | CL | 5.689 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.288 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.995 | Rat Oral Acute Toxicity | 0.207 |
| FDAMDD | 0.093 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.98 | Eye Corrosion | 0.056 |
| Eye Irritation | 0.082 | Respiratory Toxicity | 0.77 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.55 | IGC50 | 4.39 |
| LC50FM | 3.654 | LC50DM | 5.218 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.013 | NR-Aromatase | 0.823 |
| NR-ER | 0.24 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.129 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.103 |
| SR-MMP | 0.017 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.