4,8-Methanoazulen-9-ol, decahydro-2,2,4,8-tetramethyl-, stereoisomer
| Common Name: |
4,8-Methanoazulen-9-ol, decahydro-2,2,4,8-tetramethyl-, stereoisomer |
| IUPAC Name: |
1,4,4,7-tetramethyltricyclo[5.3.1.02,6]undecan-11-ol |
| Molecular Formula: |
C6H10O3 |
| SMILES: |
CC1(CC2C(C1)C3(CCCC2(C3O)C)C)C |
| Inchi: |
1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3 |
| Inchi Key: |
MJYUBUQHKCAJQR-UHFFFAOYSA-N |
| Cas No: |
4586-22-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
130.14 |
| Mass (g/mol) |
222.198 |
| Molar Refractivity |
32.44 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
43.37 |
| Hetero Atoms |
1 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
117.00 |
| Boiling Point (°C@760.00mm Hg) |
143.00 to 152.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
3.61 |
| iLOGP |
1.07 |
| XLOGP3 |
0.27 |
| WLOGP |
0.53 |
| MLOGP |
0.28 |
| ESOL Log S |
-0.62 |
| ESOL Solubility (mg/ml) |
31.3 |
| ESOL Solubility (mol/l) |
0.24 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.74 |
| Ali Solubility (mg/ml) |
23.6 |
| Ali Solubility (mol/l) |
0.18 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.69 |
| Silicos-IT Solubility (mg/ml) |
26.5 |
| Silicos-IT Solubility (mol/l) |
0.2 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.90 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.837 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.127 |
| 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 |
