Compound information
- Natural Products
- ZC645408
- Molecular Formula
- C13H18N2O4S
- Molecular Weight
- 298.098728056 g/mol
- Structure
-
- IUPAC Name
- methyl N-[1-(benzenesulfonyl)-4-piperidyl]carbamate
- InChI
- InChI=1S/C13H18N2O4S/c1-19-13(16)14-11-7-9-15(10-8-11)20(17,18)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,14,16)
- InChI Key
- VRUHFNLIWVFXPN-UHFFFAOYSA-N
- SMILES
- COC(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000006179545
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.173 |
| LogS | -2.245 | LogD | 1.337 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.981 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.75 | Caco-2 | -4.715 |
| MDCK | -4.72 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.479 | PPB | 81.751 |
| VD | 0.411 | Fu | 0.539 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.42 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.303 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.567 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 0.947 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.527 | CYP2E1 substrate | 0.164 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.285 | CL | 4.386 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.878 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.411 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.344 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.426 | IGC50 | 2.431 |
| LC50FM | 2.466 | LC50DM | 3.643 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.008 | NR-Aromatase | 0.038 |
| NR-ER | 0.274 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.121 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.298 | SR-HSE | 0.069 |
| SR-MMP | 0.013 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.