Compound information
- Natural Products
- ZC1088811
- Molecular Formula
- C9H7F3O2S
- Molecular Weight
- 236.011885124 g/mol
- Structure
-
- IUPAC Name
- 1-(trifluoromethyl)-4-vinylsulfonyl-benzene
- InChI
- InChI=1S/C9H7F3O2S/c1-2-15(13,14)8-5-3-7(4-6-8)9(10,11)12/h2-6H,1H2
- InChI Key
- IFGAAFFKMIPBOK-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000054186958
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.5 |
| LogS | -3.146 | LogD | 3.011 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.827 | Pgp substrate | 0.806 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.982 | Caco-2 | -4.46 |
| MDCK | -4.935 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 79.181 |
| VD | 1.355 | Fu | 0.742 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.83 | CYP1A2 substrate | 0.379 |
| CYP2A6 substrate | 0.544 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.361 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.484 | CYP2C9 inhibitor | 0.194 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.842 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.605 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.053 | CL | 2.324 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.802 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.094 |
| FDAMDD | 0.68 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.966 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.621 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.79 | IGC50 | 3.737 |
| LC50FM | 4.0 | LC50DM | 4.279 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.346 |
| NR-AhR | 0.017 | NR-Aromatase | 0.228 |
| NR-ER | 0.347 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.744 | SR-ARE | 0.067 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.039 |
| SR-MMP | 0.022 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.