Spiro(bicyclo(4.1.0)heptane-2,5'-(1,3)dioxane), 2',2',3,7,7-pentamethyl-, (1R,3R,6S)-rel-
| Common Name: |
Spiro(bicyclo(4.1.0)heptane-2,5'-(1,3)dioxane), 2',2',3,7,7-pentamethyl-, (1R,3R,6S)-rel- |
| IUPAC Name: |
(1'R,3'R,6'S)-2,2,3',7',7'-pentamethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane] |
| Molecular Formula: |
C17H22O2 |
| SMILES: |
CC1CCC2C(C2(C)C)C13COC(OC3)(C)C |
| Inchi: |
1S/C15H26O2/c1-10-6-7-11-12(13(11,2)3)15(10)8-16-14(4,5)17-9-15/h10-12H,6-9H2,1-5H3/t10-,11+,12-/m1/s1 |
| Inchi Key: |
ORHSGDMSYGKJJY-GRYCIOLGSA-N |
| Cas No: |
121251-68-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
258.36 |
| Mass (g/mol) |
238.193 |
| Molar Refractivity |
78.43 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
3 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
251.00 to 252.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.47 |
| LogP |
3.458 |
| iLOGP |
3.44 |
| XLOGP3 |
5.62 |
| WLOGP |
4.37 |
| MLOGP |
3.93 |
| ESOL Log S |
-4.95 |
| ESOL Solubility (mg/ml) |
0.003 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.94 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.49 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.833 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.306 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
