Compound information
- Natural Products
- ZC170649
- Molecular Formula
- C9H7NO2S
- Molecular Weight
- 193.019749464 g/mol
- Structure
-
- IUPAC Name
- 4-vinylsulfonylbenzonitrile
- InChI
- InChI=1S/C9H7NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h2-6H,1H2
- InChI Key
- WOZYEFAAGSUPPO-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(C#N)cc1
- Source
- ZINC000035322369
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 | 1.363 |
| LogS | -3.007 | LogD | 1.585 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.267 | Pgp substrate | 0.038 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.488 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.834 | PPB | 57.268 |
| VD | 0.883 | Fu | 0.359 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.393 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.369 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.678 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.224 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.252 | CL | 2.683 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.263 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.702 | Skin Sensitization | 0.022 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.818 |
| Eye Irritation | 0.898 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.746 | IGC50 | 3.295 |
| LC50FM | 3.608 | LC50DM | 3.86 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.008 | NR-Aromatase | 0.104 |
| NR-ER | 0.269 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.705 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.039 |
| SR-MMP | 0.019 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.