Compound information
- Natural Products
- ZC403690
- Molecular Formula
- C9H10O4S
- Molecular Weight
- 214.0299798 g/mol
- Structure
-
- IUPAC Name
- 2-oxo-2-(p-tolyl)ethanesulfonic acid
- InChI
- InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)9(10)6-14(11,12)13/h2-5H,6H2,1H3,(H,11,12,13)
- InChI Key
- QDOMIQNXYIGAJY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CS(=O)(=O)O)cc1
- Source
- ZINC000002831622
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 0.641 |
| LogS | -1.607 | LogD | 0.37 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.171 | Pgp substrate | 0.005 |
| HIA | 0.964 | F20 % | 0.944 |
| F30 % | 0.533 | Caco-2 | -4.625 |
| MDCK | -4.833 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 63.282 |
| VD | 0.487 | Fu | 0.523 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.472 |
| CYP2A6 substrate | 0.46 | CYP2B6 substrate | 0.543 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.553 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.554 | CYP2E1 substrate | 0.236 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.022 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.729 | CL | 1.928 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.262 | Skin Sensitization | 0.952 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.644 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.165 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.599 | IGC50 | 2.875 |
| LC50FM | 3.772 | LC50DM | 3.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.006 | NR-Aromatase | 0.045 |
| NR-ER | 0.253 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.203 | SR-ARE | 0.185 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.061 |
| SR-MMP | 0.027 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.