3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one
| Common Name: |
3,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro(4.5)decan-2-one |
| IUPAC Name: |
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one |
| Molecular Formula: |
C15H26O |
| SMILES: |
CC1CCC(C2(C1)OC(C(=O)O2)C)C(C)C |
| Inchi: |
1S/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3 |
| Inchi Key: |
VUWCGGOBVYCOMA-UHFFFAOYSA-N |
| Cas No: |
831213-72-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.37 |
| Mass (g/mol) |
226.157 |
| Molar Refractivity |
68.82 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
20.23 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
323.00 to 325.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00038 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.737 |
| iLOGP |
3.09 |
| XLOGP3 |
3.92 |
| WLOGP |
3.47 |
| MLOGP |
3.81 |
| ESOL Log S |
-3.62 |
| ESOL Solubility (mg/ml) |
0.053 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.04 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.73 |
| Silicos-IT Solubility (mg/ml) |
0.41 |
| 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) |
-4.87 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.658 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.399 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
