Compound information
- Natural Products
- ZC67226
- Molecular Formula
- C7H7NO2S
- Molecular Weight
- 169.019749464 g/mol
- Structure
-
- IUPAC Name
- 4-vinylsulfonylpyridine
- InChI
- InChI=1S/C7H7NO2S/c1-2-11(9,10)7-3-5-8-6-4-7/h2-6H,1H2
- InChI Key
- VJHPVSJPPQFUTE-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccncc1
- Source
- ZINC000035322371
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.03 Å2 | LogP | 0.348 |
| LogS | -1.745 | LogD | 0.652 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.015 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.977 | Caco-2 | -4.67 |
| MDCK | -4.711 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 45.723 |
| VD | 0.775 | Fu | -0.007 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.375 |
| CYP2A6 substrate | 0.491 | CYP2B6 substrate | 0.55 |
| CYP2C19 inhibitor | 0.041 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.216 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.698 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.204 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.352 | CL | 1.579 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.395 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.294 |
| FDAMDD | 0.131 | Skin Sensitization | 0.669 |
| Carcinogenicity | 0.059 | Eye Corrosion | 0.208 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.844 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.534 | IGC50 | 3.331 |
| LC50FM | 3.257 | LC50DM | 3.793 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.014 | NR-Aromatase | 0.302 |
| NR-ER | 0.239 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.527 | SR-ARE | 0.136 |
| SR-ATAD5 | 0.297 | SR-HSE | 0.038 |
| SR-MMP | 0.013 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.