Compound information
- Natural Products
- ZC1885274
- Molecular Formula
- C16H14O5S2
- Molecular Weight
- 350.028265548 g/mol
- Structure
-
- IUPAC Name
- 1-vinylsulfonyl-4-(4-vinylsulfonylphenoxy)benzene
- InChI
- InChI=1S/C16H14O5S2/c1-3-22(17,18)15-9-5-13(6-10-15)21-14-7-11-16(12-8-14)23(19,20)4-2/h3-12H,1-2H2
- InChI Key
- DIBWMHKTLMPOSU-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
- Source
- ZINC000000823272
Warheads
- Vinylsulfone
-
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.51 Å2 | LogP | 2.825 |
| LogS | -5.687 | LogD | 3.049 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.972 | Pgp substrate | 0.445 |
| HIA | 0.973 | F20 % | 0.989 |
| F30 % | 0.932 | Caco-2 | -5.227 |
| MDCK | -5.432 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.689 | PPB | 69.279 |
| VD | 0.915 | Fu | 1.007 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.188 | CYP2B6 substrate | 0.482 |
| CYP2C19 inhibitor | 0.118 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.977 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.502 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.157 | CYP3A4 substrate | 0.635 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.081 | CL | 0.307 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.111 | Hepatotoxicity | 0.653 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.468 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.333 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.254 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.119 | IGC50 | 4.667 |
| LC50FM | 4.963 | LC50DM | 4.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.06 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.063 | NR-Aromatase | 0.485 |
| NR-ER | 0.436 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.751 | SR-ARE | 0.374 |
| SR-ATAD5 | 0.273 | SR-HSE | 0.009 |
| SR-MMP | 0.036 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.