Compound information
- Natural Products
- ZC86875
- Molecular Formula
- C9H11NO4S
- Molecular Weight
- 229.040878832 g/mol
- Structure
-
- IUPAC Name
- 3-anilino-3-oxo-propane-1-sulfonic acid
- InChI
- InChI=1S/C9H11NO4S/c11-9(6-7-15(12,13)14)10-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13,14)
- InChI Key
- MUIGUWBMSLUFHZ-UHFFFAOYSA-N
- SMILES
- O=C(CCS(=O)(=O)O)Nc1ccccc1
- Source
- ZINC000012174637
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.47 Å2 | LogP | -0.288 |
| LogS | -1.28 | LogD | -0.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.2 | Pgp substrate | 0.014 |
| HIA | 0.024 | F20 % | 0.781 |
| F30 % | 0.416 | Caco-2 | -5.37 |
| MDCK | -5.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 47.339 |
| VD | 0.362 | Fu | 0.406 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.4 |
| CYP2A6 substrate | 0.496 | CYP2B6 substrate | 0.479 |
| CYP2C19 inhibitor | 0.007 | CYP2C19 substrate | 0.627 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.168 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.262 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.0 | CYP3A4 substrate | 0.223 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.69 | CL | 1.484 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.17 | Skin Sensitization | 0.13 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.842 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.106 | IGC50 | 1.829 |
| LC50FM | 2.851 | LC50DM | 3.758 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.145 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.014 | NR-Aromatase | 0.04 |
| NR-ER | 0.328 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.115 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.075 |
| SR-MMP | 0.033 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.