Compound information
- Natural Products
- ZC494046
- Molecular Formula
- C14H19FN2O4S
- Molecular Weight
- 330.104956308 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
- InChI
- InChI=1S/C14H19FN2O4S/c1-2-21-14(18)17-9-7-12(8-10-17)16-22(19,20)13-5-3-11(15)4-6-13/h3-6,12,16H,2,7-10H2,1H3
- InChI Key
- RDMKFMMOISPRIR-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
- Source
- ZINC000016088719
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.974 |
| LogS | -2.926 | LogD | 1.717 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.125 | Pgp substrate | 0.076 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.97 | Caco-2 | -4.523 |
| MDCK | -5.005 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 49.224 |
| VD | 0.626 | Fu | 0.581 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.52 |
| CYP2A6 substrate | 0.531 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.381 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.682 | CYP2C9 inhibitor | 0.391 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.092 | CL | 2.057 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.243 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.537 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.618 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.076 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.369 | IGC50 | 2.526 |
| LC50FM | 1.873 | LC50DM | 2.048 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.456 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.016 | NR-Aromatase | 0.035 |
| NR-ER | 0.245 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.274 |
| SR-ATAD5 | 0.266 | SR-HSE | 0.06 |
| SR-MMP | 0.039 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.