Compound information
- Natural Products
- ZC227302
- Molecular Formula
- C17H26N4O3S
- Molecular Weight
- 366.172561692 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
- InChI
- InChI=1S/C17H26N4O3S/c1-25(23,24)21-13-11-20(12-14-21)17(22)19-9-7-18(8-10-19)15-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3
- InChI Key
- UXZGSZJPTLQGGX-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
- Source
- ZINC000244161117
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.17 Å2 | LogP | 0.735 |
| LogS | -2.493 | LogD | 0.945 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.999 |
| HIA | 0.935 | F20 % | 0.045 |
| F30 % | 0.004 | Caco-2 | -4.676 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 70.051 |
| VD | 0.736 | Fu | 0.319 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.524 |
| CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.483 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.564 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 0.405 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.899 | CYP2E1 substrate | 0.618 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.829 | CL | 3.228 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.909 |
| Mutagenicity | 0.995 | Rat Oral Acute Toxicity | 0.955 |
| FDAMDD | 0.509 | Skin Sensitization | 0.863 |
| Carcinogenicity | 0.302 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.061 | Respiratory Toxicity | 0.779 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.137 | IGC50 | 1.857 |
| LC50FM | -5.594 | LC50DM | -6.867 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.65 | NR-AR-LBD | 0.371 |
| NR-AhR | 0.036 | NR-Aromatase | 0.01 |
| NR-ER | 0.172 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.062 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.263 | SR-HSE | 0.515 |
| SR-MMP | 0.01 | SR-p53 | 0.073 |
Similar covalent drugs
No similar covalent drugs found for this compound.