6-Hydroxydihydrotheaspirane
| Common Name: |
6-Hydroxydihydrotheaspirane |
| IUPAC Name: |
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol |
| Molecular Formula: |
C13H24O2 |
| SMILES: |
CC1CCC2(O1)C(CCCC2(C)O)(C)C |
| Inchi: |
1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3 |
| Inchi Key: |
LJOISVFAMDWVFA-UHFFFAOYSA-N |
| Cas No: |
65620-50-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
212.33 |
| Mass (g/mol) |
212.178 |
| Molar Refractivity |
62.44 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
29.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
272.00 to 274.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.885 |
| iLOGP |
2.90 |
| XLOGP3 |
2.48 |
| WLOGP |
2.89 |
| MLOGP |
2.37 |
| ESOL Log S |
-2.72 |
| ESOL Solubility (mg/ml) |
0.406 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.74 |
| Ali Solubility (mg/ml) |
0.38 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.83 |
| Silicos-IT Solubility (mg/ml) |
0.31 |
| 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) |
-5.83 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.621 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.229 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| 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 |
