Compound information
- Natural Products
- ZC151723
- Molecular Formula
- C13H19N3O4S
- Molecular Weight
- 313.109627088 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-aminophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C13H19N3O4S/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,2,7-10,14H2,1H3
- InChI Key
- LQXVABVGWTUSGY-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N)cc2)CC1
- Source
- ZINC000013944174
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 | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 92.94 Å2 | LogP | 0.467 |
| LogS | -2.368 | LogD | 0.884 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.052 |
| HIA | 0.974 | F20 % | 0.96 |
| F30 % | 0.773 | Caco-2 | -4.393 |
| MDCK | -4.925 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.42 | PPB | 85.564 |
| VD | 1.001 | Fu | 0.317 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.547 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.334 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.364 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.562 | CYP2E1 substrate | 0.741 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.357 | CL | 3.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.785 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.202 |
| FDAMDD | 0.089 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.683 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.151 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.743 | IGC50 | 2.94 |
| LC50FM | 0.975 | LC50DM | -2.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.346 | NR-AR-LBD | 0.37 |
| NR-AhR | 0.125 | NR-Aromatase | 0.09 |
| NR-ER | 0.349 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.18 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.081 |
| SR-MMP | 0.011 | SR-p53 | 0.027 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.