Compound information
- Natural Products
- ZC234604
- Molecular Formula
- C16H20ClN3O4S
- Molecular Weight
- 385.0863048 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxo-propyl]prop-2-enamide
- InChI
- InChI=1S/C16H20ClN3O4S/c1-2-15(21)18-8-7-16(22)19-9-11-20(12-10-19)25(23,24)14-5-3-13(17)4-6-14/h2-6H,1,7-12H2,(H,18,21)
- InChI Key
- VUHQCPNOQYIYDW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
- Source
- ZINC000269477003
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 86.79 Å2 | LogP | 0.817 |
| LogS | -2.613 | LogD | 1.47 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.998 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.04 | Caco-2 | -5.142 |
| MDCK | -4.827 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.604 | PPB | 84.125 |
| VD | 0.729 | Fu | 0.696 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.436 |
| CYP2A6 substrate | 0.416 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.538 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.683 | CYP2E1 substrate | 0.285 |
| CYP3A4 inhibitor | 0.188 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.196 | CL | 4.256 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.134 | Hepatotoxicity | 0.925 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.219 |
| FDAMDD | 0.622 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.215 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.029 | IGC50 | 2.567 |
| LC50FM | -6.667 | LC50DM | 0.438 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.141 | NR-AR-LBD | 0.371 |
| NR-AhR | 0.01 | NR-Aromatase | 0.018 |
| NR-ER | 0.228 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.323 | SR-HSE | 0.053 |
| SR-MMP | 0.01 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.