1,4-Dioxaspiro[4.5]decane-2-methanol, 9-methyl-6-(1-methylethyl)-
| Common Name: |
1,4-Dioxaspiro[4.5]decane-2-methanol, 9-methyl-6-(1-methylethyl)- |
| IUPAC Name: |
(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol |
| Molecular Formula: |
C13H24O3 |
| SMILES: |
CC1CCC(C2(C1)OCC(O2)CO)C(C)C |
| Inchi: |
1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3 |
| Inchi Key: |
ZBJCYZPANVLBRK-UHFFFAOYSA-N |
| Cas No: |
63187-91-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
228.33 |
| Mass (g/mol) |
228.173 |
| Molar Refractivity |
63.75 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
38.69 |
| Hetero Atoms |
|
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
322.00 to 323.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000021 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
|
| iLOGP |
2.72 |
| XLOGP3 |
2.48 |
| WLOGP |
2.18 |
| MLOGP |
1.89 |
| ESOL Log S |
-2.69 |
| ESOL Solubility (mg/ml) |
0.47 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.94 |
| Ali Solubility (mg/ml) |
0.26 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.92 |
| Silicos-IT Solubility (mg/ml) |
2.72 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.93 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.471 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
0.975 |
| 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 |
0 |
| OCT2 inhibitor |
0 |
