Compound information
- Natural Products
- ZC186115
- Molecular Formula
- C8H10O3S
- Molecular Weight
- 186.03506518 g/mol
- Structure
-
- IUPAC Name
- 2-phenylethanesulfonic acid
- InChI
- InChI=1S/C8H10O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)
- InChI Key
- ZTJLYUVAFAMUKO-UHFFFAOYSA-N
- SMILES
- O=S(=O)(O)CCc1ccccc1
- Source
- ZINC000001604315
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 0.631 |
| LogS | -0.86 | LogD | 0.275 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.002 |
| HIA | 0.364 | F20 % | 0.892 |
| F30 % | 0.809 | Caco-2 | -4.581 |
| MDCK | -4.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 64.426 |
| VD | 0.983 | Fu | 0.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.355 |
| CYP2A6 substrate | 0.406 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.015 | CYP2C19 substrate | 0.552 |
| CYP2C8 substrate | 0.582 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.344 | CYP2E1 substrate | 0.24 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.022 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.699 | CL | 1.621 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.503 | Skin Sensitization | 0.244 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.974 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.485 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.31 | IGC50 | 2.493 |
| LC50FM | 3.111 | LC50DM | 3.287 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.006 | NR-Aromatase | 0.048 |
| NR-ER | 0.237 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.274 | SR-HSE | 0.072 |
| SR-MMP | 0.025 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.