Compound information
- Natural Products
- ZC77803
- Molecular Formula
- C8H8O6S
- Molecular Weight
- 232.004158976 g/mol
- Structure
-
- IUPAC Name
- 2-(4-sulfophenoxy)acetic acid
- InChI
- InChI=1S/C8H8O6S/c9-8(10)5-14-6-1-3-7(4-2-6)15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
- InChI Key
- CPERNKGLQKRFRL-UHFFFAOYSA-N
- SMILES
- O=C(O)COc1ccc(S(=O)(=O)O)cc1
- Source
- ZINC000034201690
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 100.9 Å2 | LogP | -1.049 |
| LogS | -0.544 | LogD | -1.289 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.003 |
| HIA | 0.766 | F20 % | 0.984 |
| F30 % | 0.565 | Caco-2 | -6.03 |
| MDCK | -5.507 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.616 | PPB | 61.581 |
| VD | 0.274 | Fu | 0.147 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.291 |
| CYP2A6 substrate | 0.159 | CYP2B6 substrate | 0.266 |
| CYP2C19 inhibitor | 0.003 | CYP2C19 substrate | 0.481 |
| CYP2C8 substrate | 0.622 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.248 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.168 | CYP2E1 substrate | 0.176 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.034 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.72 | CL | 1.62 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.104 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.119 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.741 | Respiratory Toxicity | 0.162 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.479 | IGC50 | 2.043 |
| LC50FM | 3.401 | LC50DM | 2.617 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.007 | NR-Aromatase | 0.028 |
| NR-ER | 0.237 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.346 | SR-ARE | 0.116 |
| SR-ATAD5 | 0.206 | SR-HSE | 0.021 |
| SR-MMP | 0.022 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.