Compound information
- Natural Products
- ZC569271
- Molecular Formula
- C15H22N2O4S
- Molecular Weight
- 326.130028184 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H22N2O4S/c1-4-21-15(18)16-7-9-17(10-8-16)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3
- InChI Key
- PSJXEMUTHZNQNG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
- Source
- ZINC000000213363
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| 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 | 2.549 |
| LogS | -3.531 | LogD | 2.908 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.027 |
| HIA | 0.981 | F20 % | 0.99 |
| F30 % | 0.928 | Caco-2 | -4.335 |
| MDCK | -4.791 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.771 | PPB | 92.188 |
| VD | 1.441 | Fu | 0.882 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.072 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.645 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.807 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.735 | CYP2C9 inhibitor | 0.667 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.707 | CYP2E1 substrate | 0.778 |
| CYP3A4 inhibitor | 0.138 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.389 | CL | 5.544 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.408 | Hepatotoxicity | 0.803 |
| Mutagenicity | 0.146 | Rat Oral Acute Toxicity | 0.122 |
| FDAMDD | 0.154 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.95 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.05 | Respiratory Toxicity | 0.267 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.62 | IGC50 | 3.381 |
| LC50FM | 2.904 | LC50DM | 0.978 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.348 |
| NR-AhR | 0.116 | NR-Aromatase | 0.178 |
| NR-ER | 0.289 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.313 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.071 |
| SR-MMP | 0.013 | SR-p53 | 0.028 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.