Compound information
- Natural Products
- ZC1665418
- Molecular Formula
- C14H10FNO4S
- Molecular Weight
- 307.03145702 g/mol
- Structure
-
- IUPAC Name
- 1-fluoro-3-[(E)-2-(4-nitrophenyl)sulfonylvinyl]benzene
- InChI
- InChI=1S/C14H10FNO4S/c15-12-3-1-2-11(10-12)8-9-21(19,20)14-6-4-13(5-7-14)16(17)18/h1-10H/b9-8+
- InChI Key
- FJIJMDSCUGWQSC-CMDGGOBGSA-N
- SMILES
- O=[N+]([O-])c1ccc(S(=O)(=O)/C=C/c2cccc(F)c2)cc1
- Source
- ZINC000007912057
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 3.025 |
| LogS | -4.604 | LogD | 2.528 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.026 |
| HIA | 0.973 | F20 % | 0.992 |
| F30 % | 0.983 | Caco-2 | -4.702 |
| MDCK | -4.657 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.097 | PPB | 96.135 |
| VD | 0.708 | Fu | 1.517 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.805 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.629 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.841 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.453 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.921 |
| CYP3A4 inhibitor | 0.428 | CYP3A4 substrate | 0.858 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.163 | CL | 0.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.946 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.218 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.339 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.908 | Respiratory Toxicity | 0.237 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.812 | IGC50 | 4.409 |
| LC50FM | 4.519 | LC50DM | 4.872 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.446 |
| NR-AhR | 0.016 | NR-Aromatase | 0.443 |
| NR-ER | 0.806 | NR-ER-LBD | 0.583 |
| NR-PPAR-gamma | 0.89 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.729 | SR-HSE | 0.082 |
| SR-MMP | 0.908 | SR-p53 | 0.856 |
Similar covalent drugs
No similar covalent drugs found for this compound.