Compound information
- Natural Products
- ZC188002
- Molecular Formula
- C9H10O3S
- Molecular Weight
- 198.03506518 g/mol
- Structure
-
- IUPAC Name
- 1-methoxy-4-vinylsulfonyl-benzene
- InChI
- InChI=1S/C9H10O3S/c1-3-13(10,11)9-6-4-8(12-2)5-7-9/h3-7H,1H2,2H3
- InChI Key
- XGBPVKHLRWYNHW-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc(OC)cc1
- Source
- ZINC000002573251
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.542 |
| LogS | -2.906 | LogD | 1.727 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.125 | Pgp substrate | 0.057 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.977 | Caco-2 | -4.517 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.902 | PPB | 66.225 |
| VD | 1.052 | Fu | 0.377 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.331 | CYP1A2 substrate | 0.42 |
| CYP2A6 substrate | 0.443 | CYP2B6 substrate | 0.504 |
| CYP2C19 inhibitor | 0.103 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.28 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.099 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.209 | CL | 3.189 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.34 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.101 | Skin Sensitization | 0.015 |
| Carcinogenicity | 0.17 | Eye Corrosion | 0.416 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.474 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.778 | IGC50 | 3.327 |
| LC50FM | 3.557 | LC50DM | 3.832 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.188 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.01 | NR-Aromatase | 0.047 |
| NR-ER | 0.39 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.544 | SR-ARE | 0.06 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.036 |
| SR-MMP | 0.018 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.