Compound information
- Natural Products
- ZC1406245
- Molecular Formula
- C19H23N3O3S
- Molecular Weight
- 373.146012596 g/mol
- Structure
-
- IUPAC Name
- 4-(4-ethylphenyl)sulfonyl-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O3S/c1-2-16-8-10-18(11-9-16)26(24,25)22-14-12-21(13-15-22)19(23)20-17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3,(H,20,23)
- InChI Key
- BOKPPUMMRMROFZ-UHFFFAOYSA-N
- SMILES
- CCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000004777392
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 3.218 |
| LogS | -4.688 | LogD | 3.547 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.194 | Pgp substrate | 0.937 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.965 | Caco-2 | -4.487 |
| MDCK | -5.275 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.157 | PPB | 96.633 |
| VD | 0.475 | Fu | 1.526 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.784 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.259 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.429 | CL | 6.232 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.648 | Hepatotoxicity | 0.734 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.285 |
| FDAMDD | 0.644 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.748 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.08 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.474 | IGC50 | 3.63 |
| LC50FM | -0.409 | LC50DM | -0.979 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.418 | NR-Aromatase | 0.52 |
| NR-ER | 0.352 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.205 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.37 | SR-HSE | 0.076 |
| SR-MMP | 0.317 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.