Compound information
- Natural Products
- ZC372749
- Molecular Formula
- C14H18N2O4S
- Molecular Weight
- 310.098728056 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-vinylsulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C14H18N2O4S/c1-2-21(18,19)16-10-8-15(9-11-16)14(17)20-12-13-6-4-3-5-7-13/h2-7H,1,8-12H2
- InChI Key
- KZTJZXMHRNWSRC-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)N1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000113914775
Warheads
- Vinylsulfone
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 1.644 |
| LogS | -2.821 | LogD | 2.271 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.714 | Pgp substrate | 0.699 |
| HIA | 0.975 | F20 % | 0.993 |
| F30 % | 0.743 | Caco-2 | -4.427 |
| MDCK | -4.725 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.168 | PPB | 32.007 |
| VD | 1.236 | Fu | 0.46 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.866 | CYP1A2 substrate | 0.458 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.769 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.642 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.576 | CYP2E1 substrate | 0.638 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.596 | CL | 5.871 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.155 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.89 | Rat Oral Acute Toxicity | 0.605 |
| FDAMDD | 0.587 | Skin Sensitization | 0.088 |
| Carcinogenicity | 0.625 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.056 | Respiratory Toxicity | 0.47 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.69 | IGC50 | 3.61 |
| LC50FM | 2.981 | LC50DM | 2.463 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.473 |
| NR-AhR | 0.022 | NR-Aromatase | 0.017 |
| NR-ER | 0.39 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.592 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.166 |
| SR-MMP | 0.011 | SR-p53 | 0.034 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.