Compound information
- Natural Products
- ZC381661
- Molecular Formula
- C16H22N2O4S
- Molecular Weight
- 338.130028184 g/mol
- Structure
-
- IUPAC Name
- [4-(4-isopropylphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxiran-2-yl]methanone
- InChI
- InChI=1S/C16H22N2O4S/c1-12(2)13-3-5-14(6-4-13)23(20,21)18-9-7-17(8-10-18)16(19)15-11-22-15/h3-6,12,15H,7-11H2,1-2H3/t15-/m1/s1
- InChI Key
- UPDHOJVMMJEZRT-OAHLLOKOSA-N
- SMILES
- CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CO3)CC2)cc1
- Source
- ZINC001875373130
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 70.22 Å2 | LogP | 1.45 |
| LogS | -2.555 | LogD | 1.898 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.955 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.954 | Caco-2 | -4.458 |
| MDCK | -4.785 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.413 | PPB | 82.09 |
| VD | 0.855 | Fu | 0.876 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.442 |
| CYP2A6 substrate | 0.45 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.623 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.129 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.727 | CYP2E1 substrate | 0.652 |
| CYP3A4 inhibitor | 0.189 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.104 | CL | 6.338 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.518 | Hepatotoxicity | 0.896 |
| Mutagenicity | 0.928 | Rat Oral Acute Toxicity | 0.36 |
| FDAMDD | 0.092 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.86 | Eye Corrosion | 0.03 |
| Eye Irritation | 0.177 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.087 | IGC50 | 2.94 |
| LC50FM | -1.164 | LC50DM | 2.46 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.044 | NR-Aromatase | 0.19 |
| NR-ER | 0.266 | NR-ER-LBD | 0.384 |
| NR-PPAR-gamma | 0.119 | SR-ARE | 0.623 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.083 |
| SR-MMP | 0.012 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.