Compound information
- Natural Products
- ZC185765
- Molecular Formula
- C8H9NO2S
- Molecular Weight
- 183.035399528 g/mol
- Structure
-
- IUPAC Name
- N-phenylethenesulfonamide
- InChI
- InChI=1S/C8H9NO2S/c1-2-12(10,11)9-8-6-4-3-5-7-8/h2-7,9H,1H2
- InChI Key
- YRLXBWHNSONKOH-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)Nc1ccccc1
- Source
- ZINC000002570056
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.023 |
| LogS | -1.796 | LogD | 0.49 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.537 | Pgp substrate | 0.003 |
| HIA | 0.947 | F20 % | 0.99 |
| F30 % | 0.917 | Caco-2 | -4.558 |
| MDCK | -4.729 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 49.809 |
| VD | 1.477 | Fu | 0.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.289 | CYP1A2 substrate | 0.49 |
| CYP2A6 substrate | 0.64 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.177 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.325 | CYP2E1 substrate | 0.78 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.045 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.247 | CL | 2.354 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.742 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.19 |
| FDAMDD | 0.047 | Skin Sensitization | 0.841 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.397 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.848 | IGC50 | 3.496 |
| LC50FM | 4.051 | LC50DM | 4.88 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.013 | NR-Aromatase | 0.04 |
| NR-ER | 0.567 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.08 |
| SR-ATAD5 | 0.388 | SR-HSE | 0.054 |
| SR-MMP | 0.019 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.