Compound information
- Natural Products
- ZC676385
- Molecular Formula
- C18H25N3O5S
- Molecular Weight
- 395.1514919 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C18H25N3O5S/c1-2-26-18(23)20-13-11-19(12-14-20)17(22)15-5-7-16(8-6-15)27(24,25)21-9-3-4-10-21/h5-8H,2-4,9-14H2,1H3
- InChI Key
- WBKNKEWAWMQUBL-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
- Source
- ZINC000003505864
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.23 Å2 | LogP | 1.239 |
| LogS | -2.938 | LogD | 1.232 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.386 |
| HIA | 0.977 | F20 % | 0.117 |
| F30 % | 0.189 | Caco-2 | -4.543 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.095 | PPB | 76.092 |
| VD | 1.431 | Fu | 0.571 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.166 | CYP1A2 substrate | 0.472 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.371 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.647 |
| CYP2C9 substrate | 0.961 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.473 | CYP2E1 substrate | 0.33 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.591 | CL | 2.368 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.391 |
| Mutagenicity | 0.211 | Rat Oral Acute Toxicity | 0.513 |
| FDAMDD | 0.13 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.278 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.02 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.388 | IGC50 | 2.856 |
| LC50FM | -6.658 | LC50DM | -4.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.098 | NR-Aromatase | 0.016 |
| NR-ER | 0.319 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.099 | SR-ARE | 0.52 |
| SR-ATAD5 | 0.297 | SR-HSE | 0.099 |
| SR-MMP | 0.012 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.