Compound information
- Natural Products
- ZC1072739
- Molecular Formula
- C9H7F3O2S
- Molecular Weight
- 236.011885124 g/mol
- Structure
-
- IUPAC Name
- [(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
- InChI
- InChI=1S/C9H7F3O2S/c10-9(11,12)6-7-15(13,14)8-4-2-1-3-5-8/h1-7H/b7-6+
- InChI Key
- MXCAYGIFNXCLMK-VOTSOKGWSA-N
- SMILES
- O=S(=O)(/C=C/C(F)(F)F)c1ccccc1
- Source
- ZINC000002568255
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 | 2.3 |
| LogS | -2.669 | LogD | 2.548 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.009 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.896 | Caco-2 | -4.683 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 79.148 |
| VD | 1.419 | Fu | 1.192 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.407 |
| CYP2A6 substrate | 0.792 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.279 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.187 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.743 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.643 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.253 | CL | 1.941 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.334 | Rat Oral Acute Toxicity | 0.848 |
| FDAMDD | 0.902 | Skin Sensitization | 0.367 |
| Carcinogenicity | 0.378 | Eye Corrosion | 0.989 |
| Eye Irritation | 0.923 | Respiratory Toxicity | 0.917 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.515 | IGC50 | 3.097 |
| LC50FM | 3.525 | LC50DM | 5.101 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.012 | NR-Aromatase | 0.05 |
| NR-ER | 0.252 | NR-ER-LBD | 0.248 |
| NR-PPAR-gamma | 0.426 | SR-ARE | 0.124 |
| SR-ATAD5 | 0.315 | SR-HSE | 0.066 |
| SR-MMP | 0.044 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.