Compound information
- Natural Products
- ZC564030
- Molecular Formula
- C14H20N2O4S2
- Molecular Weight
- 344.08644912 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-methylsulfanylphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O4S2/c1-3-20-14(17)15-8-10-16(11-9-15)22(18,19)13-6-4-12(21-2)5-7-13/h4-7H,3,8-11H2,1-2H3
- InChI Key
- ALYBMQKWCPNZBV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
- Source
- ZINC000002877625
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 | 66.92 Å2 | LogP | 2.312 |
| LogS | -3.832 | LogD | 2.992 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.077 |
| HIA | 0.975 | F20 % | 0.99 |
| F30 % | 0.865 | Caco-2 | -4.448 |
| MDCK | -4.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.872 | PPB | 94.808 |
| VD | 1.032 | Fu | 1.108 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.581 | CYP1A2 substrate | 0.516 |
| CYP2A6 substrate | 0.637 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.826 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.553 | CYP2E1 substrate | 0.544 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.332 | CL | 5.754 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.203 | Hepatotoxicity | 0.852 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.4 |
| FDAMDD | 0.13 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.338 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.145 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.666 | IGC50 | 3.215 |
| LC50FM | 2.747 | LC50DM | 2.758 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.379 |
| NR-AhR | 0.105 | NR-Aromatase | 0.132 |
| NR-ER | 0.269 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.138 | SR-ARE | 0.389 |
| SR-ATAD5 | 0.292 | SR-HSE | 0.108 |
| SR-MMP | 0.014 | SR-p53 | 0.031 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.