Compound information
- Natural Products
- ZC70086
- Molecular Formula
- C7H6N2O3S
- Molecular Weight
- 198.009913052 g/mol
- Structure
-
- IUPAC Name
- 1H-indazole-5-sulfonic acid
- InChI
- InChI=1S/C7H6N2O3S/c10-13(11,12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)(H,10,11,12)
- InChI Key
- MXWSQZWVKUTEEI-UHFFFAOYSA-N
- SMILES
- O=S(=O)(O)c1ccc2[nH]ncc2c1
- Source
- ZINC000005974330
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.05 Å2 | LogP | -1.201 |
| LogS | -1.222 | LogD | -0.424 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.019 |
| HIA | 0.947 | F20 % | 0.965 |
| F30 % | 0.891 | Caco-2 | -5.77 |
| MDCK | -5.421 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.502 | PPB | 45.714 |
| VD | 0.944 | Fu | 0.026 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.609 |
| CYP2A6 substrate | 0.411 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.003 | CYP2C19 substrate | 0.687 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.076 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.659 | CYP2E1 substrate | 0.626 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.033 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 2.507 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.76 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.482 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.082 |
| Eye Irritation | 0.828 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.646 | IGC50 | 2.244 |
| LC50FM | 2.27 | LC50DM | 3.83 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.098 | NR-Aromatase | 0.056 |
| NR-ER | 0.201 | NR-ER-LBD | 0.262 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.146 |
| SR-ATAD5 | 0.223 | SR-HSE | 0.018 |
| SR-MMP | 0.024 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.