Compound information
- Natural Products
- ZC64895
- Molecular Formula
- C10H10N2O3S
- Molecular Weight
- 238.04121318 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(4-methylsulfonylphenyl)acetamide
- InChI
- InChI=1S/C10H10N2O3S/c1-16(14,15)9-4-2-8(3-5-9)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
- InChI Key
- IBLAREDBYJWPAJ-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)c1ccc(NC(=O)CC#N)cc1
- Source
- ZINC000019473090
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.03 Å2 | LogP | -0.028 |
| LogS | -2.367 | LogD | 0.148 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.998 |
| HIA | 0.951 | F20 % | 0.99 |
| F30 % | 0.833 | Caco-2 | -5.44 |
| MDCK | -5.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 65.905 |
| VD | 0.43 | Fu | 0.309 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.179 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.315 | CYP2B6 substrate | 0.384 |
| CYP2C19 inhibitor | 0.013 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.079 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.571 | CYP2E1 substrate | 0.237 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.757 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.239 | CL | 1.644 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.37 | Skin Sensitization | 0.527 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.79 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.193 | IGC50 | 1.332 |
| LC50FM | 2.83 | LC50DM | 2.956 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.03 | NR-Aromatase | 0.043 |
| NR-ER | 0.222 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.279 | SR-ARE | 0.16 |
| SR-ATAD5 | 0.269 | SR-HSE | 0.047 |
| SR-MMP | 0.024 | SR-p53 | 0.023 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.