8-(1,1-Dimethylethyl)-1-oxaspiro(4.5)decan-2-one
| Common Name: |
8-(1,1-Dimethylethyl)-1-oxaspiro(4.5)decan-2-one |
| IUPAC Name: |
8-tert-butyl-1-oxaspiro[4.5]decan-2-one |
| Molecular Formula: |
C9H16O |
| SMILES: |
CC(C)(C)C1CCC2(CC1)CCC(=O)O2 |
| Inchi: |
1S/C13H22O2/c1-12(2,3)10-4-7-13(8-5-10)9-6-11(14)15-13/h10H,4-9H2,1-3H3 |
| Inchi Key: |
KNLQQGJLNMJBQL-UHFFFAOYSA-N |
| Cas No: |
72258-83-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
140.22 |
| Mass (g/mol) |
210.16198 |
| Molar Refractivity |
45.59 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
281.39 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.56 |
| LogP |
3.299 |
| iLOGP |
2.52 |
| XLOGP3 |
2.08 |
| WLOGP |
2.28 |
| MLOGP |
2.28 |
| ESOL Log S |
-1.69 |
| ESOL Solubility (mg/ml) |
2.86 |
| ESOL Solubility (mol/l) |
0.02 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.13 |
| Ali Solubility (mg/ml) |
1.03 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.46 |
| Silicos-IT Solubility (mg/ml) |
4.82 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.924 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.921 |
| 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 |
