Compound information
- Natural Products
- ZC191689
- Molecular Formula
- C8H7FO2S
- Molecular Weight
- 186.015078684 g/mol
- Structure
-
- IUPAC Name
- 1-fluoro-4-vinylsulfonyl-benzene
- InChI
- InChI=1S/C8H7FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h2-6H,1H2
- InChI Key
- YJOADGKOUSZGCQ-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(F)cc1
- Source
- ZINC000059381825
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.683 |
| LogS | -3.01 | LogD | 1.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.705 | Pgp substrate | 0.083 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.978 | Caco-2 | -4.471 |
| MDCK | -4.769 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.911 | PPB | 57.521 |
| VD | 0.981 | Fu | 0.364 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.35 | CYP1A2 substrate | 0.461 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.093 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.18 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.159 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.325 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.104 | CL | 1.775 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.174 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.109 | Eye Corrosion | 0.946 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.331 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.033 | IGC50 | 3.471 |
| LC50FM | 3.677 | LC50DM | 4.33 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.012 | NR-Aromatase | 0.059 |
| NR-ER | 0.292 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.615 | SR-ARE | 0.061 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.038 |
| SR-MMP | 0.019 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.