| Strength: | high |
| Common Name: | 4,4'-Thiobis-2-butanone |
| IUPAC Name: | 4-(3-oxobutylsulfanyl)butan-2-one |
| Molecular Formula: | C8H14O2S |
| SMILES: | CC(=O)CCSCCC(=O)C |
| Inchi: | 1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3 |
| Inchi Key: | CIBUHUTVSRPCRO-UHFFFAOYSA-N |
| Cas No: | 40790-04-3 |
| Ketones |
| Thiols |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 0 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 61989 |
| Zinc: | ZINC1675676 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 174.26 |
| Mass (g/mol) | 174.071 |
| Molar Refractivity | 48.56 |
| Net Charge | |
| HBD | |
| HBA | 2 |
| Rt Bonds | 6 |
| Rings | |
| TPSA | 59.44 |
| Hetero Atoms | 3 |
| Heavy Atoms | 11 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 95.00 @ 0.10 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) | 0.002 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.75 |
| LogP | 1.678 |
| iLOGP | 1.84 |
| XLOGP3 | 0.19 |
| WLOGP | 1.68 |
| MLOGP | 1.04 |
| ESOL Log S | -0.64 |
| ESOL Solubility (mg/ml) | 39.5 |
| ESOL Solubility (mol/l) | 0.227 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -1.00 |
| Ali Solubility (mg/ml) | 17.6 |
| Ali Solubility (mol/l) | 0.1 |
| Ali Class | Very soluble |
| Silicos-IT LogSw | -2.28 |
| Silicos-IT Solubility (mg/ml) | 0.92 |
| Silicos-IT Solubility (mol/l) | 0.01 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -7.23 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.077 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 2.137 |
| Carcinogenicity (Binary) | 0 |
| Carcinogenicity (Trinary) | Non-required |
| Eye Irritation | 1 |
| Hepatotoxicity | 0 |
| Androgen Receptor Binding | 0 |
| Aromatase Binding | 0 |
| Estrogen Receptor Binding | 0 |
| Glucocorticoid Receptor Binding | 0 |
| Thyroid Receptor Binding | 0 |
| BRCP inhibitor | 0 |
| BSEP inhibitor | 0 |
| OATP1B1 inhibitor | 1 |
| OATP1B3 inhibitor | 1 |
| OATP2B1 inhibitor | 0 |
| OCT1 inhibitor | 0 |
| OCT2 inhibitor | 0 |
