Compound information
- Natural Products
- ZC679831
- Molecular Formula
- C17H24N2O6S
- Molecular Weight
- 384.135507488 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-ethoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
- InChI
- InChI=1S/C17H24N2O6S/c1-3-24-16(20)13-5-7-15(8-6-13)26(22,23)18-14-9-11-19(12-10-14)17(21)25-4-2/h5-8,14,18H,3-4,9-12H2,1-2H3
- InChI Key
- DGVWBBGAGIHAMV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)OCC)CC2)cc1
- Source
- ZINC000008325259
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 102.01 Å2 | LogP | 2.449 |
| LogS | -3.687 | LogD | 2.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.663 | Pgp substrate | 0.388 |
| HIA | 0.972 | F20 % | 0.052 |
| F30 % | 0.591 | Caco-2 | -4.736 |
| MDCK | -4.916 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 34.225 |
| VD | 0.775 | Fu | 0.389 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.042 | CYP1A2 substrate | 0.543 |
| CYP2A6 substrate | 0.514 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.399 | CYP2C19 substrate | 0.693 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.857 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.289 |
| CYP2D6 substrate | 0.43 | CYP2E1 substrate | 0.18 |
| CYP3A4 inhibitor | 0.234 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.259 | CL | 1.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.546 | Hepatotoxicity | 0.168 |
| Mutagenicity | 0.192 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.072 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.658 | IGC50 | 2.995 |
| LC50FM | 2.93 | LC50DM | 1.75 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.016 | NR-Aromatase | 0.027 |
| NR-ER | 0.317 | NR-ER-LBD | 0.421 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.209 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.056 |
| SR-MMP | 0.042 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.