Compound information
- Natural Products
- ZC1100059
- Molecular Formula
- C14H12O4S2
- Molecular Weight
- 308.017700864 g/mol
- Structure
-
- IUPAC Name
- [(Z)-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-QXMHVHEDSA-N
- SMILES
- O=S(=O)(/C=C\S(=O)(=O)c1ccccc1)c1ccccc1
- Source
- ZINC000031723568
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 | 1.672 |
| LogS | -3.286 | LogD | 1.153 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.086 |
| HIA | 0.954 | F20 % | 0.989 |
| F30 % | 0.299 | Caco-2 | -5.991 |
| MDCK | -5.23 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.211 | PPB | 62.824 |
| VD | 0.986 | Fu | 0.803 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.413 |
| CYP2A6 substrate | 0.385 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.376 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.529 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.09 |
| CYP2D6 substrate | 0.333 | CYP2E1 substrate | 0.833 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.823 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.536 | CL | 0.625 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.333 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.259 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.831 | Respiratory Toxicity | 0.195 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.143 | IGC50 | 3.623 |
| LC50FM | 3.779 | LC50DM | 3.663 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.137 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.008 | NR-Aromatase | 0.038 |
| NR-ER | 0.096 | NR-ER-LBD | 0.244 |
| NR-PPAR-gamma | 0.565 | SR-ARE | 0.018 |
| SR-ATAD5 | 0.205 | SR-HSE | 0.002 |
| SR-MMP | 0.034 | SR-p53 | 0.153 |
Similar covalent drugs
No similar covalent drugs found for this compound.