Compound information
- Natural Products
- ZC596232
- Molecular Formula
- C16H23N3O5S
- Molecular Weight
- 369.135841836 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-acetamidophenyl)sulfonylamino]piperidine-1-carboxylate
- InChI
- InChI=1S/C16H23N3O5S/c1-3-24-16(21)19-10-8-14(9-11-19)18-25(22,23)15-6-4-13(5-7-15)17-12(2)20/h4-7,14,18H,3,8-11H2,1-2H3,(H,17,20)
- InChI Key
- RBXZDEGJELGBEF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
- Source
- ZINC000004699556
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 104.81 Å2 | LogP | 0.812 |
| LogS | -2.974 | LogD | 1.154 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.156 | Pgp substrate | 0.96 |
| HIA | 0.965 | F20 % | 0.97 |
| F30 % | 0.848 | Caco-2 | -5.197 |
| MDCK | -5.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 25.654 |
| VD | 0.66 | Fu | 0.268 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.563 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.5 |
| CYP2C19 inhibitor | 0.043 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.623 | CYP2E1 substrate | 0.186 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.144 | CL | 1.012 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.322 | Hepatotoxicity | 0.765 |
| Mutagenicity | 0.183 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.186 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.267 | IGC50 | 2.089 |
| LC50FM | -0.886 | LC50DM | -1.791 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.431 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.023 | NR-Aromatase | 0.028 |
| NR-ER | 0.302 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.223 | SR-ARE | 0.21 |
| SR-ATAD5 | 0.31 | SR-HSE | 0.042 |
| SR-MMP | 0.036 | SR-p53 | 0.03 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.