Compound information
- Natural Products
- ZC1084332
- Molecular Formula
- C12H10O2S
- Molecular Weight
- 218.04015056 g/mol
- Structure
-
- IUPAC Name
- 2-vinylsulfonylnaphthalene
- InChI
- InChI=1S/C12H10O2S/c1-2-15(13,14)12-8-7-10-5-3-4-6-11(10)9-12/h2-9H,1H2
- InChI Key
- MUJRPOWKCLTMDN-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc2ccccc2c1
- Source
- ZINC000001736491
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.631 |
| LogS | -3.987 | LogD | 2.742 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.489 | Pgp substrate | 0.061 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.477 |
| MDCK | -4.837 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.835 | PPB | 59.349 |
| VD | 1.067 | Fu | 0.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.943 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.243 | CYP2C19 substrate | 0.906 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.452 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.075 |
| CYP2D6 substrate | 0.947 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.688 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.122 | CL | 0.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.792 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.111 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.12 | Eye Corrosion | 0.098 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.216 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.231 | IGC50 | 3.825 |
| LC50FM | 3.943 | LC50DM | 4.602 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.04 | NR-Aromatase | 0.147 |
| NR-ER | 0.498 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.784 | SR-ARE | 0.102 |
| SR-ATAD5 | 0.333 | SR-HSE | 0.048 |
| SR-MMP | 0.072 | SR-p53 | 0.042 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.