7-Methoxy-3,7-dimethyloctan-2-ol
| Common Name: |
7-Methoxy-3,7-dimethyloctan-2-ol |
| IUPAC Name: |
7-methoxy-3,7-dimethyloctan-2-ol |
| Molecular Formula: |
C11H24O2 |
| SMILES: |
CC(CCCC(C)(C)OC)C(C)O |
| Inchi: |
1S/C11H24O2/c1-9(10(2)12)7-6-8-11(3,4)13-5/h9-10,12H,6-8H2,1-5H3 |
| Inchi Key: |
ZJVRYPHKSDHLTC-UHFFFAOYSA-N |
| Cas No: |
41890-92-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
188.31 |
| Mass (g/mol) |
188.178 |
| Molar Refractivity |
57.28 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
29.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
229.00 to 230.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.012 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.599 |
| iLOGP |
2.96 |
| XLOGP3 |
2.31 |
| WLOGP |
2.60 |
| MLOGP |
2.20 |
| ESOL Log S |
-2.07 |
| ESOL Solubility (mg/ml) |
1.61 |
| ESOL Solubility (mol/l) |
0.009 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.57 |
| Ali Solubility (mg/ml) |
0.51 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.34 |
| Silicos-IT Solubility (mg/ml) |
0.86 |
| 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) |
-5.81 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.53 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.804 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
