Compound information
- Natural Products
- ZC355034
- Molecular Formula
- C14H20N2O4S
- Molecular Weight
- 312.11437812 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(sulfamoylmethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O4S/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,(H2,15,18,19)
- InChI Key
- ZYXQVEYVZKAFLE-UHFFFAOYSA-N
- SMILES
- NS(=O)(=O)CC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000093906451
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 | 89.7 Å2 | LogP | 1.619 |
| LogS | -2.577 | LogD | 1.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.44 |
| HIA | 0.967 | F20 % | 0.978 |
| F30 % | 0.273 | Caco-2 | -4.738 |
| MDCK | -5.242 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.374 | PPB | 81.844 |
| VD | 0.44 | Fu | 0.612 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.062 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.439 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.135 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.449 |
| CYP2C9 substrate | 0.168 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.14 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 0.887 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 3.943 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.13 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.119 |
| FDAMDD | 0.673 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.17 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.115 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.172 | IGC50 | 2.891 |
| LC50FM | 2.536 | LC50DM | 3.227 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.008 | NR-Aromatase | 0.043 |
| NR-ER | 0.241 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.267 | SR-HSE | 0.179 |
| SR-MMP | 0.023 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.