Compound information
- Natural Products
- ZC255102
- Molecular Formula
- C8H7NO4S
- Molecular Weight
- 213.009578704 g/mol
- Structure
-
- IUPAC Name
- 1-nitro-4-vinylsulfonyl-benzene
- InChI
- InChI=1S/C8H7NO4S/c1-2-14(12,13)8-5-3-7(4-6-8)9(10)11/h2-6H,1H2
- InChI Key
- MZKZSNKRTIDCRI-UHFFFAOYSA-N
- SMILES
- C=CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000001736536
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 1.625 |
| LogS | -3.203 | LogD | 1.742 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.035 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.55 |
| MDCK | -4.843 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.751 | PPB | 56.125 |
| VD | 0.741 | Fu | 0.31 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.134 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.729 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.066 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.715 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.807 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.735 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.105 | CL | 1.319 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.082 | Hepatotoxicity | 0.85 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.103 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.686 | Eye Corrosion | 0.538 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.733 | IGC50 | 3.92 |
| LC50FM | 4.183 | LC50DM | 4.091 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.335 |
| NR-AhR | 0.012 | NR-Aromatase | 0.058 |
| NR-ER | 0.374 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.67 | SR-ARE | 0.399 |
| SR-ATAD5 | 0.334 | SR-HSE | 0.038 |
| SR-MMP | 0.042 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.