Compound information
- Natural Products
- ZC853066
- Molecular Formula
- C14H18FNO4S
- Molecular Weight
- 315.094057276 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(fluorosulfonylmethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H18FNO4S/c15-21(18,19)11-13-6-8-16(9-7-13)14(17)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
- InChI Key
- SGLZBUJRROZVJH-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(CS(=O)(=O)F)CC1
- Source
- ZINC000238855619
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 | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 2.932 |
| LogS | -3.515 | LogD | 2.121 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.249 | Pgp substrate | 0.018 |
| HIA | 0.971 | F20 % | 0.977 |
| F30 % | 0.646 | Caco-2 | -4.665 |
| MDCK | -4.854 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.26 | PPB | 67.165 |
| VD | 0.331 | Fu | 0.616 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.533 | CYP1A2 substrate | 0.448 |
| CYP2A6 substrate | 0.435 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.408 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.396 |
| CYP2C9 substrate | 0.649 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.615 | CYP2E1 substrate | 0.155 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.951 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.615 | CL | 2.796 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.13 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.988 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.717 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.773 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.197 | Respiratory Toxicity | 0.456 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.272 | IGC50 | 3.053 |
| LC50FM | 3.365 | LC50DM | 5.302 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.005 | NR-Aromatase | 0.048 |
| NR-ER | 0.226 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.363 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.156 |
| SR-MMP | 0.02 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.