Compound information
- Natural Products
- ZC266908
- Molecular Formula
- C10H11NO4S
- Molecular Weight
- 241.040878832 g/mol
- Structure
-
- IUPAC Name
- methyl 2-(prop-2-enoylamino)benzenesulfonate
- InChI
- InChI=1S/C10H11NO4S/c1-3-10(12)11-8-6-4-5-7-9(8)16(13,14)15-2/h3-7H,1H2,2H3,(H,11,12)
- InChI Key
- VHBXQTBTSRANPW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1S(=O)(=O)OC
- Source
- ZINC000055167316
Warheads
- Acrylamide
-
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 | 1 |
| Topological Polar Surface Area | 72.47 Å2 | LogP | 1.15 |
| LogS | -3.096 | LogD | 0.987 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.156 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.802 | Caco-2 | -4.655 |
| MDCK | -4.567 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.091 | PPB | 75.878 |
| VD | 0.268 | Fu | 0.93 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.158 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.508 |
| CYP2C19 inhibitor | 0.087 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.25 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.305 | CYP2E1 substrate | 0.866 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.754 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.338 | CL | 2.86 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.829 |
| Mutagenicity | 0.951 | Rat Oral Acute Toxicity | 0.781 |
| FDAMDD | 0.238 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.323 | Eye Corrosion | 0.8 |
| Eye Irritation | 0.917 | Respiratory Toxicity | 0.343 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.662 | IGC50 | 3.426 |
| LC50FM | 4.025 | LC50DM | 4.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.29 | NR-Aromatase | 0.114 |
| NR-ER | 0.291 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.792 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.458 | SR-HSE | 0.05 |
| SR-MMP | 0.116 | SR-p53 | 0.376 |
Similar covalent drugs
No similar covalent drugs found for this compound.