Compound information
- Natural Products
- ZC259342
- Molecular Formula
- C11H12N2O2S
- Molecular Weight
- 236.061948624 g/mol
- Structure
-
- IUPAC Name
- 2-(cyanomethylsulfanyl)-N-(4-methoxyphenyl)acetamide
- InChI
- InChI=1S/C11H12N2O2S/c1-15-10-4-2-9(3-5-10)13-11(14)8-16-7-6-12/h2-5H,7-8H2,1H3,(H,13,14)
- InChI Key
- WMAWMKYWFMWFGD-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CSCC#N)cc1
- Source
- ZINC000002877191
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.12 Å2 | LogP | 1.362 |
| LogS | -2.484 | LogD | 1.39 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.836 | Pgp substrate | 0.02 |
| HIA | 0.743 | F20 % | 0.899 |
| F30 % | 0.112 | Caco-2 | -5.379 |
| MDCK | -5.239 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 86.662 |
| VD | 0.849 | Fu | 0.931 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.647 | CYP2C19 substrate | 0.836 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.07 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.188 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.475 |
| CYP3A4 inhibitor | 0.498 | CYP3A4 substrate | 0.772 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.861 | CL | 10.791 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.572 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.334 | Eye Corrosion | 0.259 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.766 | IGC50 | 3.368 |
| LC50FM | 4.787 | LC50DM | 5.687 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.791 | NR-Aromatase | 0.038 |
| NR-ER | 0.556 | NR-ER-LBD | 0.438 |
| NR-PPAR-gamma | 0.402 | SR-ARE | 0.06 |
| SR-ATAD5 | 0.72 | SR-HSE | 0.183 |
| SR-MMP | 0.011 | SR-p53 | 0.716 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.