Compound information
- Natural Products
- ZC345231
- Molecular Formula
- C13H17N3O6S
- Molecular Weight
- 343.083806264 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C13H17N3O6S/c1-2-22-13(17)14-7-9-15(10-8-14)23(20,21)12-5-3-11(4-6-12)16(18)19/h3-6H,2,7-10H2,1H3
- InChI Key
- ZLECPLUZUDDNQM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000000180460
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 110.06 Å2 | LogP | 1.593 |
| LogS | -3.325 | LogD | 1.919 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.02 |
| HIA | 0.975 | F20 % | 0.88 |
| F30 % | 0.634 | Caco-2 | -4.348 |
| MDCK | -4.788 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.373 | PPB | 85.65 |
| VD | 0.83 | Fu | 0.844 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.708 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.494 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.197 |
| CYP2D6 substrate | 0.664 | CYP2E1 substrate | 0.818 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.345 | CL | 5.518 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.601 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.987 | Rat Oral Acute Toxicity | 0.348 |
| FDAMDD | 0.146 | Skin Sensitization | 0.708 |
| Carcinogenicity | 0.644 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.273 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.75 | IGC50 | 3.69 |
| LC50FM | 2.616 | LC50DM | 1.525 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.47 |
| NR-AhR | 0.038 | NR-Aromatase | 0.065 |
| NR-ER | 0.297 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.121 | SR-ARE | 0.633 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.084 |
| SR-MMP | 0.02 | SR-p53 | 0.03 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.