Compound information
- Natural Products
- ZC192109
- Molecular Formula
- C8H9NO2S
- Molecular Weight
- 183.035399528 g/mol
- Structure
-
- IUPAC Name
- 4-vinylsulfonylaniline
- InChI
- InChI=1S/C8H9NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h2-6H,1,9H2
- InChI Key
- MIJGJJKVYCRQNI-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(N)cc1
- Source
- ZINC000001737111
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.16 Å2 | LogP | 0.589 |
| LogS | -2.703 | LogD | 1.025 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.126 | Pgp substrate | 0.236 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.974 | Caco-2 | -4.636 |
| MDCK | -5.059 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.386 | PPB | 60.522 |
| VD | 1.016 | Fu | 0.162 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.465 |
| CYP2A6 substrate | 0.465 | CYP2B6 substrate | 0.488 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.062 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.675 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.23 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.116 | CL | 2.51 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.735 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.028 | Skin Sensitization | 0.101 |
| Carcinogenicity | 0.497 | Eye Corrosion | 0.062 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.518 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.708 | IGC50 | 3.356 |
| LC50FM | 3.457 | LC50DM | 5.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.079 | NR-Aromatase | 0.104 |
| NR-ER | 0.477 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.613 | SR-ARE | 0.278 |
| SR-ATAD5 | 0.328 | SR-HSE | 0.04 |
| SR-MMP | 0.02 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.