Compound information
- Natural Products
- ZC753555
- Molecular Formula
- C9H9ClO2S
- Molecular Weight
- 216.001178208 g/mol
- Structure
-
- IUPAC Name
- 1-chloro-4-(vinylsulfonylmethyl)benzene
- InChI
- InChI=1S/C9H9ClO2S/c1-2-13(11,12)7-8-3-5-9(10)6-4-8/h2-6H,1,7H2
- InChI Key
- VUMVSMQMVORMBG-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)Cc1ccc(Cl)cc1
- Source
- ZINC000001736499
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 | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.025 |
| LogS | -3.711 | LogD | 2.539 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.202 | Pgp substrate | 0.097 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.895 | Caco-2 | -4.629 |
| MDCK | -4.942 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.921 | PPB | 64.115 |
| VD | 0.908 | Fu | 0.171 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.044 | CYP1A2 substrate | 0.517 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.507 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.233 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.431 |
| CYP3A4 inhibitor | 0.103 | CYP3A4 substrate | 0.067 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.348 | CL | 5.355 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.212 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.228 |
| Eye Irritation | 0.897 | Respiratory Toxicity | 0.212 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.794 | IGC50 | 3.906 |
| LC50FM | 4.305 | LC50DM | 4.316 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.013 | NR-Aromatase | 0.048 |
| NR-ER | 0.351 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.79 | SR-ARE | 0.231 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.074 |
| SR-MMP | 0.025 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.