Compound information
- Natural Products
- ZC328103
- Molecular Formula
- C14H19N3O2S
- Molecular Weight
- 293.119797848 g/mol
- Structure
-
- IUPAC Name
- N-[1-(2-cyanoethyl)-4-piperidyl]benzenesulfonamide
- InChI
- InChI=1S/C14H19N3O2S/c15-9-4-10-17-11-7-13(8-12-17)16-20(18,19)14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-8,10-12H2
- InChI Key
- KHSXCRWBDGBQKN-UHFFFAOYSA-N
- SMILES
- N#CCCN1CCC(NS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000025042201
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.2 Å2 | LogP | 0.384 |
| LogS | -1.203 | LogD | 0.999 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.995 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.822 | Caco-2 | -5.242 |
| MDCK | -5.158 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.821 | PPB | 69.82 |
| VD | 0.976 | Fu | 0.05 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.416 |
| CYP2A6 substrate | 0.526 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.829 | CYP2D6 inhibitor | 0.135 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.183 | CL | 2.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.115 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.732 | Skin Sensitization | 0.448 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.852 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.144 | IGC50 | 2.23 |
| LC50FM | 2.434 | LC50DM | 2.619 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.519 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.011 | NR-Aromatase | 0.018 |
| NR-ER | 0.226 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.125 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.22 | SR-HSE | 0.072 |
| SR-MMP | 0.013 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.