Compound information
- Natural Products
- ZC191263
- Molecular Formula
- C9H10O2S
- Molecular Weight
- 182.04015056 g/mol
- Structure
-
- IUPAC Name
- [(Z)-prop-1-enyl]sulfonylbenzene
- InChI
- InChI=1S/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-8H,1H3/b8-2-
- InChI Key
- BWSNBXGFQGTUOK-WAPJZHGLSA-N
- SMILES
- C/C=C\S(=O)(=O)c1ccccc1
- Source
- ZINC000004973195
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| 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 | 1.392 |
| LogS | -2.245 | LogD | 1.273 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.011 |
| HIA | 0.966 | F20 % | 0.864 |
| F30 % | 0.275 | Caco-2 | -5.169 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.895 | PPB | 62.63 |
| VD | 0.701 | Fu | 0.454 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.425 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.53 |
| CYP2C19 inhibitor | 0.066 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.59 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.535 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.301 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.453 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 2.104 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.381 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.088 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.148 | Eye Corrosion | 0.767 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.113 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.586 | IGC50 | 3.142 |
| LC50FM | 3.29 | LC50DM | 3.918 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.036 | NR-Aromatase | 0.068 |
| NR-ER | 0.127 | NR-ER-LBD | 0.21 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.239 | SR-HSE | 0.038 |
| SR-MMP | 0.018 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.