Compound information
- Natural Products
- ZC1066641
- Molecular Formula
- C10H11NOS
- Molecular Weight
- 193.056134972 g/mol
- Structure
-
- IUPAC Name
- N-(2-methylsulfanylphenyl)prop-2-enamide
- InChI
- InChI=1S/C10H11NOS/c1-3-10(12)11-8-6-4-5-7-9(8)13-2/h3-7H,1H2,2H3,(H,11,12)
- InChI Key
- YYBMAKHVYXOJJW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1SC
- Source
- ZINC000035219945
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.396 |
| LogS | -3.504 | LogD | 2.674 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.828 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.938 | Caco-2 | -4.738 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 94.79 |
| VD | 0.565 | Fu | 1.741 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.596 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.524 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.087 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.33 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.814 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.472 | CL | 9.81 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.262 |
| FDAMDD | 0.188 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.292 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.256 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.247 | IGC50 | 3.4 |
| LC50FM | 4.733 | LC50DM | 4.58 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.692 | NR-Aromatase | 0.084 |
| NR-ER | 0.414 | NR-ER-LBD | 0.443 |
| NR-PPAR-gamma | 0.789 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.553 | SR-HSE | 0.261 |
| SR-MMP | 0.13 | SR-p53 | 0.747 |
Similar covalent drugs
No similar covalent drugs found for this compound.