Compound information
- Natural Products
- ZC2037636
- Molecular Formula
- C13H18OS
- Molecular Weight
- 222.107836196 g/mol
- Structure
-
- IUPAC Name
- 6-(o-tolylsulfanyl)hexan-2-one
- InChI
- InChI=1S/C13H18OS/c1-11-7-3-4-9-13(11)15-10-6-5-8-12(2)14/h3-4,7,9H,5-6,8,10H2,1-2H3
- InChI Key
- CJLAIXLQQBTWJK-UHFFFAOYSA-N
- SMILES
- CC(=O)CCCCSc1ccccc1C
- Source
- ZINC000037666141
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.428 |
| LogS | -3.412 | LogD | 3.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.973 | Pgp substrate | 0.319 |
| HIA | 0.963 | F20 % | 0.983 |
| F30 % | 0.378 | Caco-2 | -4.441 |
| MDCK | -4.357 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 79.517 |
| VD | 2.258 | Fu | 1.434 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.388 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.8 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.126 |
| CYP2C9 substrate | 0.868 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.722 | CYP2E1 substrate | 0.637 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.68 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.716 | CL | 9.339 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.866 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.182 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.371 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.949 | Respiratory Toxicity | 0.204 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.63 | IGC50 | 3.879 |
| LC50FM | 4.805 | LC50DM | 4.226 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.032 | NR-Aromatase | 0.044 |
| NR-ER | 0.389 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.404 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.173 |
| SR-MMP | 0.018 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.