Compound information
- Natural Products
- ZC483044
- Molecular Formula
- C14H20N2O5S
- Molecular Weight
- 328.10929274 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O5S/c1-3-21-14(17)15-8-10-16(11-9-15)22(18,19)13-6-4-12(20-2)5-7-13/h4-7H,3,8-11H2,1-2H3
- InChI Key
- UPNXEFGWIXGZAT-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
- Source
- ZINC000000205874
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 76.15 Å2 | LogP | 1.608 |
| LogS | -2.663 | LogD | 2.012 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.019 |
| HIA | 0.975 | F20 % | 0.945 |
| F30 % | 0.718 | Caco-2 | -4.354 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.786 | PPB | 75.319 |
| VD | 1.014 | Fu | 0.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.084 | CYP1A2 substrate | 0.489 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.62 | CYP2C19 substrate | 0.812 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.578 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.774 | CYP2E1 substrate | 0.742 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.506 | CL | 5.847 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.143 | Hepatotoxicity | 0.717 |
| Mutagenicity | 0.167 | Rat Oral Acute Toxicity | 0.325 |
| FDAMDD | 0.117 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.567 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.152 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.584 | IGC50 | 2.988 |
| LC50FM | 2.094 | LC50DM | -0.782 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.353 |
| NR-AhR | 0.037 | NR-Aromatase | 0.041 |
| NR-ER | 0.324 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.125 | SR-ARE | 0.228 |
| SR-ATAD5 | 0.317 | SR-HSE | 0.062 |
| SR-MMP | 0.012 | SR-p53 | 0.027 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.