Compound information
- Natural Products
- ZC1664623
- Molecular Formula
- C15H13NO4S
- Molecular Weight
- 303.056528896 g/mol
- Structure
-
- IUPAC Name
- 1-[(E)-2-benzylsulfonylvinyl]-3-nitro-benzene
- InChI
- InChI=1S/C15H13NO4S/c17-16(18)15-8-4-7-13(11-15)9-10-21(19,20)12-14-5-2-1-3-6-14/h1-11H,12H2/b10-9+
- InChI Key
- MULUQTPCARXCDB-MDZDMXLPSA-N
- SMILES
- O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Cc2ccccc2)c1
- Source
- ZINC000001589396
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 2.779 |
| LogS | -4.673 | LogD | 2.616 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.916 | Caco-2 | -4.742 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.417 | PPB | 89.021 |
| VD | 0.691 | Fu | 1.0 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.76 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.95 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.871 |
| CYP2C9 substrate | 0.264 | CYP2D6 inhibitor | 0.917 |
| CYP2D6 substrate | 0.78 | CYP2E1 substrate | 0.218 |
| CYP3A4 inhibitor | 0.494 | CYP3A4 substrate | 0.251 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.768 | CL | 4.013 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.64 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.286 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.043 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.484 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.565 | IGC50 | 4.572 |
| LC50FM | 5.137 | LC50DM | 4.562 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.537 |
| NR-AhR | 0.006 | NR-Aromatase | 0.078 |
| NR-ER | 0.829 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.936 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.928 | SR-HSE | 0.334 |
| SR-MMP | 0.797 | SR-p53 | 0.918 |
Similar covalent drugs
No similar covalent drugs found for this compound.