Compound information
- Natural Products
- ZC491194
- Molecular Formula
- C15H22N2O4S
- Molecular Weight
- 326.130028184 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1-methylsulfonyl-4-piperidyl)methyl]carbamate
- InChI
- InChI=1S/C15H22N2O4S/c1-22(19,20)17-9-7-13(8-10-17)11-16-15(18)21-12-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,16,18)
- InChI Key
- GHFKDSJXUFYOFZ-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1
- Source
- ZINC000043979595
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 1.958 |
| LogS | -2.752 | LogD | 2.284 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.994 |
| HIA | 0.971 | F20 % | 0.994 |
| F30 % | 0.019 | Caco-2 | -4.904 |
| MDCK | -4.891 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.55 | PPB | 71.921 |
| VD | 0.714 | Fu | 0.522 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.93 | CYP1A2 substrate | 0.483 |
| CYP2A6 substrate | 0.474 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.515 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.377 |
| CYP2C9 substrate | 0.374 | CYP2D6 inhibitor | 0.101 |
| CYP2D6 substrate | 0.492 | CYP2E1 substrate | 0.184 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.876 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 5.025 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.091 | Hepatotoxicity | 0.875 |
| Mutagenicity | 0.975 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.605 | Skin Sensitization | 0.911 |
| Carcinogenicity | 0.518 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.573 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.041 | IGC50 | 2.816 |
| LC50FM | 3.205 | LC50DM | 4.255 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.479 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.006 | NR-Aromatase | 0.03 |
| NR-ER | 0.292 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.111 | SR-ARE | 0.07 |
| SR-ATAD5 | 0.244 | SR-HSE | 0.393 |
| SR-MMP | 0.012 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.