Compound information
- Natural Products
- ZC223422
- Molecular Formula
- C17H23N3O4S
- Molecular Weight
- 365.140927216 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C17H23N3O4S/c1-4-16(21)18-12-17(22)19-7-9-20(10-8-19)25(23,24)15-6-5-13(2)11-14(15)3/h4-6,11H,1,7-10,12H2,2-3H3,(H,18,21)
- InChI Key
- OIHAOBAXGLIQAK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
- Source
- ZINC002325888660
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 86.79 Å2 | LogP | 0.973 |
| LogS | -2.707 | LogD | 1.355 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.997 |
| HIA | 0.97 | F20 % | 0.968 |
| F30 % | 0.067 | Caco-2 | -4.723 |
| MDCK | -4.858 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.879 | PPB | 97.859 |
| VD | 0.836 | Fu | 0.735 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.532 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.522 | CYP2C19 substrate | 0.744 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.631 | CYP2E1 substrate | 0.533 |
| CYP3A4 inhibitor | 0.187 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.569 | CL | 4.921 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.857 |
| Mutagenicity | 0.253 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.56 | Skin Sensitization | 0.155 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.123 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.105 | IGC50 | 2.488 |
| LC50FM | -0.715 | LC50DM | 1.589 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.236 | NR-AR-LBD | 0.379 |
| NR-AhR | 0.015 | NR-Aromatase | 0.026 |
| NR-ER | 0.236 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.209 | SR-ARE | 0.692 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.047 |
| SR-MMP | 0.01 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.