Compound information
- Natural Products
- NACP9139
- Molecular Formula
- C8H8O6S
- Molecular Weight
- 232.004158976 g/mol
- Structure
-
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)vinyl hydrogen sulfate
- InChI
- InChI=1S/C8H8O6S/c9-7-2-1-6(5-8(7)10)3-4-14-15(11,12)13/h1-5,9-10H,(H,11,12,13)
- InChI Key
- BGUVCXKOVJXTPG-UHFFFAOYSA-N
- SMILES
- O=S(=O)(O)OC=CC1=CC=C(O)C(O)=C1
- CAS
- 158080-67-2
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Benzenediols
- Source
- CNP0247829
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 104.06 Å2 | LogP | -0.528 |
| LogS | -0.464 | LogD | -0.433 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.004 |
| HIA | 0.003 | F20 % | 0.025 |
| F30 % | 0.233 | Caco-2 | -6.23 |
| MDCK | -5.267 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 88.92 |
| VD | 0.582 | Fu | 0.432 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.424 |
| CYP2A6 substrate | 0.411 | CYP2B6 substrate | 0.454 |
| CYP2C19 inhibitor | 0.005 | CYP2C19 substrate | 0.491 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.144 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.053 | CYP2E1 substrate | 0.281 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.926 | CL | 4.309 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.279 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.234 |
| FDAMDD | 0.69 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.347 | Eye Corrosion | 0.963 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.932 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.924 | IGC50 | 3.749 |
| LC50FM | 4.322 | LC50DM | 4.642 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.201 | NR-AR-LBD | 0.353 |
| NR-AhR | 0.054 | NR-Aromatase | 0.036 |
| NR-ER | 0.481 | NR-ER-LBD | 0.545 |
| NR-PPAR-gamma | 0.394 | SR-ARE | 0.15 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.024 |
| SR-MMP | 0.099 | SR-p53 | 0.07 |
Similar covalent drugs
No similar covalent drugs found for this compound.