Compound information
- Natural Products
- ZC968816
- Molecular Formula
- C16H24N2O4S
- Molecular Weight
- 340.145678248 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-ethylphenyl)sulfonylamino]piperidine-1-carboxylate
- InChI
- InChI=1S/C16H24N2O4S/c1-3-13-5-7-15(8-6-13)23(20,21)17-14-9-11-18(12-10-14)16(19)22-4-2/h5-8,14,17H,3-4,9-12H2,1-2H3
- InChI Key
- DORWUFMZFDGNPO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(CC)cc2)CC1
- Source
- ZINC000008325248
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 2.81 |
| LogS | -3.605 | LogD | 2.404 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.217 | Pgp substrate | 0.262 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.952 | Caco-2 | -4.496 |
| MDCK | -5.095 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 86.995 |
| VD | 0.632 | Fu | 0.683 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.472 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.277 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.46 |
| CYP2C9 substrate | 0.611 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.533 | CYP2E1 substrate | 0.174 |
| CYP3A4 inhibitor | 0.131 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.136 | CL | 2.349 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.502 | Hepatotoxicity | 0.672 |
| Mutagenicity | 0.331 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.424 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.348 | IGC50 | 2.92 |
| LC50FM | 2.652 | LC50DM | 1.635 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.458 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.017 | NR-Aromatase | 0.033 |
| NR-ER | 0.239 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.275 |
| SR-ATAD5 | 0.247 | SR-HSE | 0.061 |
| SR-MMP | 0.089 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.