Compound information
- Natural Products
- ZC215502
- Molecular Formula
- C15H21N3O5S
- Molecular Weight
- 355.120191772 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-(methylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H21N3O5S/c1-3-23-15(20)17-8-10-18(11-9-17)24(21,22)13-6-4-12(5-7-13)14(19)16-2/h4-7H,3,8-11H2,1-2H3,(H,16,19)
- InChI Key
- KJEJKABIZIOWPM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)CC1
- Source
- ZINC000016726377
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 0.622 |
| LogS | -3.064 | LogD | 0.949 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.671 |
| HIA | 0.972 | F20 % | 0.986 |
| F30 % | 0.512 | Caco-2 | -4.674 |
| MDCK | -4.847 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.593 | PPB | 66.628 |
| VD | 1.145 | Fu | 0.372 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.142 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.154 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.301 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.566 | CYP2E1 substrate | 0.434 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.481 | CL | 5.307 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.308 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.19 |
| FDAMDD | 0.051 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.246 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.425 | IGC50 | 2.742 |
| LC50FM | 0.156 | LC50DM | -3.237 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.323 |
| NR-AhR | 0.025 | NR-Aromatase | 0.024 |
| NR-ER | 0.291 | NR-ER-LBD | 0.378 |
| NR-PPAR-gamma | 0.108 | SR-ARE | 0.096 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.063 |
| SR-MMP | 0.01 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.