Compound information
- Natural Products
- ZC752238
- Molecular Formula
- C12H15NO2S
- Molecular Weight
- 237.08234972 g/mol
- Structure
-
- IUPAC Name
- 2-acetonylsulfanyl-N-(p-tolyl)acetamide
- InChI
- InChI=1S/C12H15NO2S/c1-9-3-5-11(6-4-9)13-12(15)8-16-7-10(2)14/h3-6H,7-8H2,1-2H3,(H,13,15)
- InChI Key
- VTUYDLJMOYYSBL-UHFFFAOYSA-N
- SMILES
- CC(=O)CSCC(=O)Nc1ccc(C)cc1
- Source
- ZINC000000148706
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.412 |
| LogS | -2.185 | LogD | 1.554 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.581 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.953 | Caco-2 | -5.046 |
| MDCK | -4.78 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 74.612 |
| VD | 0.804 | Fu | 0.751 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.954 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.778 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.595 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.151 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.927 | CYP2E1 substrate | 0.357 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.442 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.868 | CL | 12.587 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.131 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.26 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.614 | Eye Corrosion | 0.66 |
| Eye Irritation | 0.934 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.524 | IGC50 | 3.061 |
| LC50FM | 4.303 | LC50DM | 5.19 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.128 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.508 | NR-Aromatase | 0.042 |
| NR-ER | 0.531 | NR-ER-LBD | 0.261 |
| NR-PPAR-gamma | 0.586 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.078 |
| SR-MMP | 0.028 | SR-p53 | 0.343 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.