Compound information
- Natural Products
- ZC526464
- Molecular Formula
- C15H22N2O5S
- Molecular Weight
- 342.124942804 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
- InChI
- InChI=1S/C15H22N2O5S/c1-3-22-15(18)17-10-8-12(9-11-17)16-23(19,20)14-6-4-13(21-2)5-7-14/h4-7,12,16H,3,8-11H2,1-2H3
- InChI Key
- RKTVNAFTPAYCHV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(OC)cc2)CC1
- Source
- ZINC000016088717
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.94 Å2 | LogP | 1.8 |
| LogS | -2.925 | LogD | 1.623 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.188 |
| HIA | 0.97 | F20 % | 0.963 |
| F30 % | 0.892 | Caco-2 | -4.589 |
| MDCK | -4.941 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 22.966 |
| VD | 0.548 | Fu | 0.469 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.013 | CYP1A2 substrate | 0.462 |
| CYP2A6 substrate | 0.488 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.229 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.425 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.803 | CYP2E1 substrate | 0.208 |
| CYP3A4 inhibitor | 0.357 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 2.498 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.116 | Hepatotoxicity | 0.758 |
| Mutagenicity | 0.281 | Rat Oral Acute Toxicity | 0.068 |
| FDAMDD | 0.308 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.107 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.326 | IGC50 | 2.403 |
| LC50FM | 2.181 | LC50DM | -0.127 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.444 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.014 | NR-Aromatase | 0.03 |
| NR-ER | 0.283 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.184 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.055 |
| SR-MMP | 0.037 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.