Compound information
- Natural Products
- ZC1132334
- Molecular Formula
- C18H24N2O5S
- Molecular Weight
- 380.140592868 g/mol
- Structure
-
- IUPAC Name
- [2-[4-methyl-3-(1-piperidylsulfonyl)anilino]-2-oxo-ethyl] (E)-but-2-enoate
- InChI
- InChI=1S/C18H24N2O5S/c1-3-7-18(22)25-13-17(21)19-15-9-8-14(2)16(12-15)26(23,24)20-10-5-4-6-11-20/h3,7-9,12H,4-6,10-11,13H2,1-2H3,(H,19,21)/b7-3+
- InChI Key
- BPYSEKBRJWCVGY-XVNBXDOJSA-N
- SMILES
- C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
- Source
- ZINC000006461370
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 92.78 Å2 | LogP | 2.908 |
| LogS | -3.908 | LogD | 2.598 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.996 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.845 | Caco-2 | -5.343 |
| MDCK | -4.795 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.299 | PPB | 93.306 |
| VD | 0.39 | Fu | 0.916 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.412 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.483 | CYP2B6 substrate | 0.515 |
| CYP2C19 inhibitor | 0.463 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 0.684 | CYP2D6 inhibitor | 0.081 |
| CYP2D6 substrate | 0.484 | CYP2E1 substrate | 0.155 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.661 | CL | 9.457 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.612 | Hepatotoxicity | 0.854 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.402 | Skin Sensitization | 0.19 |
| Carcinogenicity | 0.186 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.114 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.652 | IGC50 | 3.731 |
| LC50FM | 4.566 | LC50DM | 5.142 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.341 |
| NR-AhR | 0.069 | NR-Aromatase | 0.474 |
| NR-ER | 0.424 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.484 | SR-ARE | 0.726 |
| SR-ATAD5 | 0.43 | SR-HSE | 0.233 |
| SR-MMP | 0.319 | SR-p53 | 0.454 |
Similar covalent drugs
No similar covalent drugs found for this compound.