Compound information
- Natural Products
- ZC187789
- Molecular Formula
- C9H10O2S
- Molecular Weight
- 182.04015056 g/mol
- Structure
-
- IUPAC Name
- vinylsulfonylmethylbenzene
- InChI
- InChI=1S/C9H10O2S/c1-2-12(10,11)8-9-6-4-3-5-7-9/h2-7H,1,8H2
- InChI Key
- CYHFPQIAMFXACF-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)Cc1ccccc1
- Source
- ZINC000000409108
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.281 |
| LogS | -2.839 | LogD | 1.665 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.159 | Pgp substrate | 0.069 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.838 | Caco-2 | -4.661 |
| MDCK | -4.965 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.951 | PPB | 53.215 |
| VD | 0.988 | Fu | 0.113 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.427 |
| CYP2A6 substrate | 0.593 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.207 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.882 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.684 | CYP2E1 substrate | 0.432 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.053 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 5.02 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.837 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.215 | Skin Sensitization | 0.149 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.059 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.327 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.721 | IGC50 | 3.567 |
| LC50FM | 3.894 | LC50DM | 4.155 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.011 | NR-Aromatase | 0.051 |
| NR-ER | 0.364 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.721 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.078 |
| SR-MMP | 0.021 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.