| Common Name: | Dihydroactinidiolide |
| IUPAC Name: | 4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one |
| Molecular Formula: | C6H9NS |
| SMILES: | CC1(CCCC2(C1=CC(=O)O2)C)C |
| Inchi: | 1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3 |
| Inchi Key: | IMKHDCBNRDRUEB-UHFFFAOYSA-N |
| Cas No: | 17092-92-1 |
| Esters |
| Lactone |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 3 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 27209 |
| Zinc: | ZINC1583510 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 127.21 |
| Mass (g/mol) | 180.115 |
| Molar Refractivity | 36.85 |
| Net Charge | |
| HBD | |
| HBA | 1 |
| Rt Bonds | 1 |
| Rings | 2 |
| TPSA | 41.13 |
| Hetero Atoms | 2 |
| Heavy Atoms | 8 |
| Aromatic Heavy Atoms | 5 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 296.00 to 297.00 |
| Vapor Pressure (mmHg@25.00 °C) | 0.001 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.50 |
| LogP | 2.438 |
| iLOGP | 2.09 |
| XLOGP3 | 2.19 |
| WLOGP | 2.01 |
| MLOGP | 0.84 |
| ESOL Log S | -2.40 |
| ESOL Solubility (mg/ml) | 0.501 |
| ESOL Solubility (mol/l) | 0.004 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -2.69 |
| Ali Solubility (mg/ml) | 0.26 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -2.43 |
| Silicos-IT Solubility (mg/ml) | 0.47 |
| Silicos-IT Solubility (mol/l) | 0 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -5.52 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.865 |
| CYP1A2 Inhibitor | 1 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 0.712 |
| 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 |
