1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
| Common Name: |
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)- |
| IUPAC Name: |
2,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]deca-3,9-diene |
| Molecular Formula: |
C7H10OS2 |
| SMILES: |
CC1C=CC2(O1)C=C(CCC2C(C)C)C |
| Inchi: |
1S/C14H22O/c1-10(2)13-6-5-11(3)9-14(13)8-7-12(4)15-14/h7-10,12-13H,5-6H2,1-4H3 |
| Inchi Key: |
QQLMXACDDRGTPU-UHFFFAOYSA-N |
| Cas No: |
89079-92-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
174.28 |
| Mass (g/mol) |
206.167 |
| Molar Refractivity |
47.95 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
63.74 |
| Hetero Atoms |
1 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
278.00 to 279.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.43 |
| LogP |
3.712 |
| iLOGP |
2.59 |
| XLOGP3 |
2.33 |
| WLOGP |
3.27 |
| MLOGP |
1.46 |
| ESOL Log S |
-2.63 |
| ESOL Solubility (mg/ml) |
0.412 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.31 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.99 |
| Silicos-IT Solubility (mg/ml) |
0.18 |
| 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) |
-5.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.846 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.908 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
0 |
| 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 |
