Compound information
- Natural Products
- ZC179316
- Molecular Formula
- C9H10O2S
- Molecular Weight
- 182.04015056 g/mol
- Structure
-
- IUPAC Name
- [(E)-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-KRXBUXKQSA-N
- SMILES
- C/C=C/S(=O)(=O)c1ccccc1
- Source
- ZINC000001722039
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 | 1.649 |
| LogS | -2.455 | LogD | 1.497 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.005 |
| HIA | 0.336 | F20 % | 0.963 |
| F30 % | 0.141 | Caco-2 | -4.799 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.885 | PPB | 66.642 |
| VD | 0.773 | Fu | 0.368 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.368 | CYP1A2 substrate | 0.412 |
| CYP2A6 substrate | 0.541 | CYP2B6 substrate | 0.54 |
| CYP2C19 inhibitor | 0.077 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.103 |
| CYP2C9 substrate | 0.501 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.209 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.43 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 2.746 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.361 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.292 | Eye Corrosion | 0.432 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.293 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.707 | IGC50 | 3.396 |
| LC50FM | 3.668 | LC50DM | 4.248 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.021 | NR-Aromatase | 0.043 |
| NR-ER | 0.184 | NR-ER-LBD | 0.235 |
| NR-PPAR-gamma | 0.319 | SR-ARE | 0.101 |
| SR-ATAD5 | 0.264 | SR-HSE | 0.045 |
| SR-MMP | 0.015 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.