Compound information
- Natural Products
- ZC567624
- Molecular Formula
- C15H22N2O4S
- Molecular Weight
- 326.130028184 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-ethylphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H22N2O4S/c1-3-13-5-7-14(8-6-13)22(19,20)17-11-9-16(10-12-17)15(18)21-4-2/h5-8H,3-4,9-12H2,1-2H3
- InChI Key
- MWNIXANCTJAUKX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1
- Source
- ZINC000000802682
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 2.589 |
| LogS | -3.428 | LogD | 2.743 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.082 |
| HIA | 0.976 | F20 % | 0.988 |
| F30 % | 0.884 | Caco-2 | -4.335 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.595 | PPB | 93.7 |
| VD | 1.082 | Fu | 0.822 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.136 | CYP1A2 substrate | 0.517 |
| CYP2A6 substrate | 0.592 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.753 | CYP2C19 substrate | 0.789 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.757 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.476 | CYP2E1 substrate | 0.393 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.39 | CL | 6.006 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.34 | Hepatotoxicity | 0.565 |
| Mutagenicity | 0.124 | Rat Oral Acute Toxicity | 0.189 |
| FDAMDD | 0.13 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.771 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.173 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.651 | IGC50 | 3.155 |
| LC50FM | 2.712 | LC50DM | 1.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.283 | NR-AR-LBD | 0.356 |
| NR-AhR | 0.077 | NR-Aromatase | 0.175 |
| NR-ER | 0.272 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.141 | SR-ARE | 0.418 |
| SR-ATAD5 | 0.278 | SR-HSE | 0.083 |
| SR-MMP | 0.016 | SR-p53 | 0.027 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.