Compound information
- Natural Products
- ZC619995
- Molecular Formula
- C11H14N2O3S
- Molecular Weight
- 254.072513308 g/mol
- Structure
-
- IUPAC Name
- N-[(4-methoxyphenyl)carbamoyl]-2-methylsulfanyl-acetamide
- InChI
- InChI=1S/C11H14N2O3S/c1-16-9-5-3-8(4-6-9)12-11(15)13-10(14)7-17-2/h3-6H,7H2,1-2H3,(H2,12,13,14,15)
- InChI Key
- OILIIPLNBCTPFR-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NC(=O)CSC)cc1
- Source
- ZINC000047895700
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 1.679 |
| LogS | -3.0 | LogD | 1.716 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.926 | Pgp substrate | 0.043 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.843 | Caco-2 | -5.2 |
| MDCK | -4.808 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.916 | PPB | 92.365 |
| VD | 0.781 | Fu | 1.242 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.585 |
| CYP2C19 inhibitor | 0.873 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.837 | CYP2C9 inhibitor | 0.189 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.758 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.68 | CL | 9.379 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.132 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.324 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.099 | Respiratory Toxicity | 0.259 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.763 | IGC50 | 2.294 |
| LC50FM | 3.426 | LC50DM | 4.21 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.127 | NR-Aromatase | 0.027 |
| NR-ER | 0.397 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.427 | SR-HSE | 0.048 |
| SR-MMP | 0.013 | SR-p53 | 0.289 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.