Compound information
- Natural Products
- ZC1327582
- Molecular Formula
- C14H12O2S
- Molecular Weight
- 244.055800624 g/mol
- Structure
-
- IUPAC Name
- [(E)-2-(benzenesulfonyl)vinyl]benzene
- InChI
- InChI=1S/C14H12O2S/c15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
- InChI Key
- DNMCCXFLTURVLK-VAWYXSNFSA-N
- SMILES
- O=S(=O)(/C=C/c1ccccc1)c1ccccc1
- Source
- ZINC000000155855
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.85 |
| LogS | -3.744 | LogD | 2.831 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.007 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.948 | Caco-2 | -4.61 |
| MDCK | -4.499 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.634 | PPB | 80.863 |
| VD | 1.207 | Fu | 0.885 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.982 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.612 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.652 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.744 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.606 |
| CYP2D6 substrate | 0.359 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.887 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.532 | CL | 0.853 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.323 | Skin Sensitization | 0.582 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.085 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.146 | IGC50 | 3.995 |
| LC50FM | 3.71 | LC50DM | 4.711 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.343 |
| NR-AhR | 0.008 | NR-Aromatase | 0.086 |
| NR-ER | 0.822 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.823 | SR-ARE | 0.428 |
| SR-ATAD5 | 0.726 | SR-HSE | 0.118 |
| SR-MMP | 0.784 | SR-p53 | 0.813 |
Similar covalent drugs
No similar covalent drugs found for this compound.