Compound information
- Natural Products
- ZC364740
- Molecular Formula
- C14H20N2O4S
- Molecular Weight
- 312.11437812 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(1-methylsulfonyl-4-piperidyl)carbamate
- InChI
- InChI=1S/C14H20N2O4S/c1-21(18,19)16-9-7-13(8-10-16)15-14(17)20-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,15,17)
- InChI Key
- PCUZCKVFKVUGIK-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000074792626
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 | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.55 |
| LogS | -2.856 | LogD | 1.601 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.996 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.454 | Caco-2 | -4.817 |
| MDCK | -4.736 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.79 | PPB | 75.501 |
| VD | 0.618 | Fu | 0.362 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.427 |
| CYP2A6 substrate | 0.487 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.172 | CYP2C19 substrate | 0.727 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 0.526 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.519 | CYP2E1 substrate | 0.165 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.461 | CL | 4.811 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.917 |
| Mutagenicity | 0.98 | Rat Oral Acute Toxicity | 0.157 |
| FDAMDD | 0.548 | Skin Sensitization | 0.886 |
| Carcinogenicity | 0.197 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.704 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.089 | IGC50 | 2.454 |
| LC50FM | 2.989 | LC50DM | 2.813 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.006 | NR-Aromatase | 0.031 |
| NR-ER | 0.295 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.119 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.236 | SR-HSE | 0.463 |
| SR-MMP | 0.012 | SR-p53 | 0.027 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.