Compound information
- Natural Products
- ZC923998
- Molecular Formula
- C17H19N3O3S
- Molecular Weight
- 345.114712468 g/mol
- Structure
-
- IUPAC Name
- 4-(benzenesulfonyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O3S/c21-17(18-15-7-3-1-4-8-15)19-11-13-20(14-12-19)24(22,23)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,21)
- InChI Key
- XIDLYBHKHHDXRT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000006729671
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 2.112 |
| LogS | -3.524 | LogD | 2.713 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.814 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.787 | Caco-2 | -4.607 |
| MDCK | -5.007 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.357 | PPB | 85.432 |
| VD | 0.497 | Fu | 1.405 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.164 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.638 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.806 | CYP2C19 substrate | 0.743 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.67 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.41 |
| CYP2D6 substrate | 0.861 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.62 | CL | 3.931 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.227 | Hepatotoxicity | 0.743 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.342 |
| FDAMDD | 0.284 | Skin Sensitization | 0.047 |
| Carcinogenicity | 0.725 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.063 | Respiratory Toxicity | 0.301 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.309 | IGC50 | 3.288 |
| LC50FM | 1.044 | LC50DM | -1.837 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.264 | NR-Aromatase | 0.145 |
| NR-ER | 0.364 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.759 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.085 |
| SR-MMP | 0.069 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.