Compound information
- Natural Products
- ZC381725
- Molecular Formula
- C16H22N2O4S
- Molecular Weight
- 338.130028184 g/mol
- Structure
-
- IUPAC Name
- [4-(4-isopropylphenyl)sulfonylpiperazin-1-yl]-[(2S)-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-/m0/s1
- InChI Key
- UPDHOJVMMJEZRT-HNNXBMFYSA-N
- SMILES
- CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CO3)CC2)cc1
- Source
- ZINC001875373129
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 | 1.413 |
| LogS | -2.214 | LogD | 1.898 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.971 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.956 | Caco-2 | -4.44 |
| MDCK | -4.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.327 | PPB | 90.735 |
| VD | 0.713 | Fu | 0.906 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.424 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.426 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.212 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.754 | CYP2E1 substrate | 0.316 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.076 | CL | 7.786 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.461 | Hepatotoxicity | 0.937 |
| Mutagenicity | 0.88 | Rat Oral Acute Toxicity | 0.433 |
| FDAMDD | 0.193 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.946 | Eye Corrosion | 0.062 |
| Eye Irritation | 0.301 | Respiratory Toxicity | 0.092 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.324 | IGC50 | 2.902 |
| LC50FM | 0.248 | LC50DM | 3.668 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.372 |
| NR-AhR | 0.037 | NR-Aromatase | 0.454 |
| NR-ER | 0.273 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.129 | SR-ARE | 0.589 |
| SR-ATAD5 | 0.363 | SR-HSE | 0.069 |
| SR-MMP | 0.013 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.