Compound information
- Natural Products
- ZC254874
- Molecular Formula
- C9H9NO4S
- Molecular Weight
- 227.025228768 g/mol
- Structure
-
- IUPAC Name
- 1-[(E)-2-methylsulfonylvinyl]-3-nitro-benzene
- InChI
- InChI=1S/C9H9NO4S/c1-15(13,14)6-5-8-3-2-4-9(7-8)10(11)12/h2-7H,1H3/b6-5+
- InChI Key
- IVGJSRCEHDKNKM-AATRIKPKSA-N
- SMILES
- CS(=O)(=O)/C=C/c1cccc([N+](=O)[O-])c1
- Source
- ZINC000095095246
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 1.526 |
| LogS | -3.607 | LogD | 1.284 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.596 |
| MDCK | -4.737 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 83.649 |
| VD | 0.42 | Fu | 0.944 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.145 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.196 |
| CYP2C9 substrate | 0.707 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.421 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.097 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.65 | CL | 1.553 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.594 | Rat Oral Acute Toxicity | 0.111 |
| FDAMDD | 0.244 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.103 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.852 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.721 | IGC50 | 3.768 |
| LC50FM | 4.182 | LC50DM | 4.186 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.355 |
| NR-AhR | 0.006 | NR-Aromatase | 0.049 |
| NR-ER | 0.674 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.374 | SR-ARE | 0.355 |
| SR-ATAD5 | 0.604 | SR-HSE | 0.155 |
| SR-MMP | 0.089 | SR-p53 | 0.782 |
Similar covalent drugs
No similar covalent drugs found for this compound.