Compound information
- Natural Products
- ZC736436
- Molecular Formula
- C10H11NO4S
- Molecular Weight
- 241.040878832 g/mol
- Structure
-
- IUPAC Name
- 1-[(E)-2-ethylsulfonylvinyl]-3-nitro-benzene
- InChI
- InChI=1S/C10H11NO4S/c1-2-16(14,15)7-6-9-4-3-5-10(8-9)11(12)13/h3-8H,2H2,1H3/b7-6+
- InChI Key
- RRLHQMGLOBCYJY-VOTSOKGWSA-N
- SMILES
- CCS(=O)(=O)/C=C/c1cccc([N+](=O)[O-])c1
- Source
- ZINC000096510041
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 1.898 |
| LogS | -3.656 | LogD | 1.767 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.0 |
| HIA | 0.959 | F20 % | 0.982 |
| F30 % | 0.894 | Caco-2 | -4.601 |
| MDCK | -4.96 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.882 | PPB | 82.07 |
| VD | 0.495 | Fu | 0.935 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.766 |
| CYP2C19 inhibitor | 0.171 | CYP2C19 substrate | 0.879 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.71 | CYP2D6 inhibitor | 0.132 |
| CYP2D6 substrate | 0.666 | CYP2E1 substrate | 0.256 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.373 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.802 | CL | 6.355 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.576 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.116 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.268 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.637 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.768 | IGC50 | 3.963 |
| LC50FM | 4.249 | LC50DM | 4.717 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.455 |
| NR-AhR | 0.005 | NR-Aromatase | 0.075 |
| NR-ER | 0.728 | NR-ER-LBD | 0.602 |
| NR-PPAR-gamma | 0.847 | SR-ARE | 0.929 |
| SR-ATAD5 | 0.883 | SR-HSE | 0.793 |
| SR-MMP | 0.484 | SR-p53 | 0.908 |
Similar covalent drugs
No similar covalent drugs found for this compound.