Compound information
- Natural Products
- ZC57209
- Molecular Formula
- C8H8N2O2S
- Molecular Weight
- 196.030648496 g/mol
- Structure
-
- IUPAC Name
- N-(cyanomethyl)benzenesulfonamide
- InChI
- InChI=1S/C8H8N2O2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,7H2
- InChI Key
- FGJKEWJXSVPCDU-UHFFFAOYSA-N
- SMILES
- N#CCNS(=O)(=O)c1ccccc1
- Source
- ZINC000004675146
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.96 Å2 | LogP | 0.155 |
| LogS | -0.973 | LogD | 0.585 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.066 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.92 | Caco-2 | -5.403 |
| MDCK | -4.851 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.37 | PPB | 40.43 |
| VD | 0.516 | Fu | 0.314 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.068 | CYP1A2 substrate | 0.427 |
| CYP2A6 substrate | 0.695 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.093 | CYP2C19 substrate | 0.749 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 0.891 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.533 | CYP2E1 substrate | 0.824 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.747 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.57 | CL | 2.135 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.204 |
| FDAMDD | 0.503 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.194 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.953 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.807 | IGC50 | 2.86 |
| LC50FM | 3.019 | LC50DM | 2.763 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.015 | NR-Aromatase | 0.032 |
| NR-ER | 0.231 | NR-ER-LBD | 0.271 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.163 |
| SR-ATAD5 | 0.298 | SR-HSE | 0.056 |
| SR-MMP | 0.013 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.