Compound information
- Natural Products
- ZC993698
- Molecular Formula
- C17H20N2O4S
- Molecular Weight
- 348.11437812 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(2-naphthylsulfonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C17H20N2O4S/c1-2-23-17(20)18-9-11-19(12-10-18)24(21,22)16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13H,2,9-12H2,1H3
- InChI Key
- LQJJFKWDTUXBLD-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
- Source
- ZINC000000351482
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 2.987 |
| LogS | -4.654 | LogD | 3.187 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.016 |
| HIA | 0.973 | F20 % | 0.949 |
| F30 % | 0.858 | Caco-2 | -4.332 |
| MDCK | -4.783 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.871 | PPB | 91.505 |
| VD | 0.784 | Fu | 1.08 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.116 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.659 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.843 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.861 | CYP2E1 substrate | 0.881 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.44 | CL | 4.392 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.431 | Hepatotoxicity | 0.828 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.364 |
| FDAMDD | 0.153 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.946 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.1 | Respiratory Toxicity | 0.176 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.637 | IGC50 | 3.468 |
| LC50FM | 2.371 | LC50DM | -0.046 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.456 |
| NR-AhR | 0.28 | NR-Aromatase | 0.216 |
| NR-ER | 0.378 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.31 | SR-HSE | 0.109 |
| SR-MMP | 0.028 | SR-p53 | 0.036 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.