Compound information
- Natural Products
- ZC436996
- Molecular Formula
- C14H20N2O4S
- Molecular Weight
- 312.11437812 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(benzenesulfonamido)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O4S/c1-2-20-14(17)16-10-8-12(9-11-16)15-21(18,19)13-6-4-3-5-7-13/h3-7,12,15H,2,8-11H2,1H3
- InChI Key
- QBWBIGARDRNWON-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000000157709
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.638 |
| LogS | -2.368 | LogD | 1.451 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.138 |
| HIA | 0.968 | F20 % | 0.973 |
| F30 % | 0.921 | Caco-2 | -4.65 |
| MDCK | -4.94 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.073 | PPB | 61.44 |
| VD | 0.621 | Fu | 0.468 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.444 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.433 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.311 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.596 | CYP2E1 substrate | 0.234 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.245 | CL | 1.556 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.069 | Hepatotoxicity | 0.848 |
| Mutagenicity | 0.215 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.583 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.089 | Respiratory Toxicity | 0.208 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.379 | IGC50 | 2.427 |
| LC50FM | 2.839 | LC50DM | 2.005 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.469 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.013 | NR-Aromatase | 0.031 |
| NR-ER | 0.249 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.178 | SR-ARE | 0.091 |
| SR-ATAD5 | 0.284 | SR-HSE | 0.067 |
| SR-MMP | 0.027 | SR-p53 | 0.015 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.