Compound information
- Natural Products
- ZC174431
- Molecular Formula
- C9H7NO2S
- Molecular Weight
- 193.019749464 g/mol
- Structure
-
- IUPAC Name
- 3-vinylsulfonylbenzonitrile
- InChI
- InChI=1S/C9H7NO2S/c1-2-13(11,12)9-5-3-4-8(6-9)7-10/h2-6H,1H2
- InChI Key
- ZTFLDUNTGJPMLI-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1cccc(C#N)c1
- Source
- ZINC000083255170
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.93 Å2 | LogP | 1.356 |
| LogS | -3.043 | LogD | 1.594 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.32 | Pgp substrate | 0.028 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.64 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.914 | PPB | 57.942 |
| VD | 0.881 | Fu | 0.309 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.55 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.294 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.124 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.826 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.24 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.432 | CL | 2.722 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.647 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.792 |
| Eye Irritation | 0.919 | Respiratory Toxicity | 0.107 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.838 | IGC50 | 3.307 |
| LC50FM | 3.51 | LC50DM | 4.24 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.009 | NR-Aromatase | 0.084 |
| NR-ER | 0.255 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.674 | SR-ARE | 0.053 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.038 |
| SR-MMP | 0.019 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.