Compound information
- Natural Products
- ZC573666
- Molecular Formula
- C13H17ClN2O4S
- Molecular Weight
- 332.059755704 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C13H17ClN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
- InChI Key
- NRTBMOKCKFTCAV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
- Source
- ZINC000000180459
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 2.347 |
| LogS | -3.46 | LogD | 2.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.02 |
| HIA | 0.975 | F20 % | 0.988 |
| F30 % | 0.848 | Caco-2 | -4.347 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.915 | PPB | 94.076 |
| VD | 0.96 | Fu | 1.104 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.181 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.696 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.787 | CYP2E1 substrate | 0.727 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.353 | CL | 5.283 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.296 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.137 | Rat Oral Acute Toxicity | 0.254 |
| FDAMDD | 0.179 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.851 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.096 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 3.172 |
| LC50FM | 2.658 | LC50DM | 1.75 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.219 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.072 | NR-Aromatase | 0.115 |
| NR-ER | 0.289 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.599 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.088 |
| SR-MMP | 0.014 | SR-p53 | 0.025 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.