Compound information
- Natural Products
- ZC434046
- Molecular Formula
- C15H20N2O3S
- Molecular Weight
- 308.1194635 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C15H20N2O3S/c1-4-15(18)16-7-9-17(10-8-16)21(19,20)14-6-5-12(2)11-13(14)3/h4-6,11H,1,7-10H2,2-3H3
- InChI Key
- MCIOJCUXFRBFRA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
- Source
- ZINC000036334877
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 1.796 |
| LogS | -2.879 | LogD | 2.323 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.177 | Pgp substrate | 0.19 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.866 | Caco-2 | -4.584 |
| MDCK | -4.929 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.752 | PPB | 98.073 |
| VD | 1.19 | Fu | 1.031 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.604 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.756 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.097 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.887 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 6.49 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.615 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.411 |
| FDAMDD | 0.447 | Skin Sensitization | 0.654 |
| Carcinogenicity | 0.854 | Eye Corrosion | 0.164 |
| Eye Irritation | 0.75 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.583 | IGC50 | 3.604 |
| LC50FM | 2.679 | LC50DM | 4.221 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.472 |
| NR-AhR | 0.023 | NR-Aromatase | 0.123 |
| NR-ER | 0.276 | NR-ER-LBD | 0.427 |
| NR-PPAR-gamma | 0.565 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.46 | SR-HSE | 0.116 |
| SR-MMP | 0.015 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.