Compound information
- Natural Products
- ZC1110308
- Molecular Formula
- C14H12O4S2
- Molecular Weight
- 308.017700864 g/mol
- Structure
-
- IUPAC Name
- [(E)-2-(benzenesulfonyl)vinyl]sulfonylbenzene
- InChI
- InChI=1S/C14H12O4S2/c15-19(16,13-7-3-1-4-8-13)11-12-20(17,18)14-9-5-2-6-10-14/h1-12H/b12-11+
- InChI Key
- YGBXMKGCEHIWMO-VAWYXSNFSA-N
- SMILES
- O=S(=O)(/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
- Source
- ZINC000000155419
Warheads
- Vinylsulfone
-
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 1.918 |
| LogS | -3.741 | LogD | 1.895 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.886 |
| HIA | 0.81 | F20 % | 0.696 |
| F30 % | 0.026 | Caco-2 | -5.272 |
| MDCK | -5.085 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.173 | PPB | 63.962 |
| VD | 1.072 | Fu | 0.957 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.187 | CYP1A2 substrate | 0.413 |
| CYP2A6 substrate | 0.38 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.228 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.902 |
| CYP2C9 substrate | 0.919 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.326 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.855 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.214 | CL | 1.094 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.487 |
| FDAMDD | 0.87 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.144 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.853 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.046 | IGC50 | 3.771 |
| LC50FM | 3.67 | LC50DM | 4.243 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.511 |
| NR-AhR | 0.019 | NR-Aromatase | 0.041 |
| NR-ER | 0.254 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.492 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.222 | SR-HSE | 0.001 |
| SR-MMP | 0.092 | SR-p53 | 0.17 |
Similar covalent drugs
No similar covalent drugs found for this compound.