(3R)-3,7-Dimethyloct-6-en-1-ol
| Strength: |
medium |
| Evidences: |
|
14769939
Godfrey PA, Malnic B, Buck LB. The mouse olfactory receptor gene family. Proc Natl Acad Sci U S A. 2004 Feb 17;101(7):2156-61. doi: 10.1073/pnas.0308051100. Epub 2004 Feb 9.
|
|
15598656
Shirokova E, Schmiedeberg K, Bedner P, Niessen H, Willecke K, Raguse JD, Meyerhof W, Krautwurst D. Identification of specific ligands for orphan olfactory receptors. G protein-dependent agonism and antagonism of odorants. J Biol Chem. 2005 Mar 25;280(12):11807-15. doi: 10.1074/jbc.M411508200.
|
|
17601748
Schmiedeberg K, Shirokova E, Weber HP, Schilling B, Meyerhof W, Krautwurst D. Structural determinants of odorant recognition by the human olfactory receptors OR1A1 and OR1A2. J Struct Biol. 2007 Sep;159(3):400-12. doi: 10.1016/j.jsb.2007.04.013.
|
|
19261596
Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.
|
|
| Common Name: |
(3R)-3,7-Dimethyloct-6-en-1-ol |
| IUPAC Name: |
(3R)-3,7-dimethyloct-6-en-1-ol |
| Molecular Formula: |
C10H20O |
| SMILES: |
CC(CCC=C(C)C)CCO |
| Inchi: |
1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1 |
| Inchi Key: |
QMVPMAAFGQKVCJ-SNVBAGLBSA-N |
| Cas No: |
1117-61-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
156.27 |
| Mass (g/mol) |
156.151 |
| Molar Refractivity |
50.87 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
221.00 to 224.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.018 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
2.751 |
| iLOGP |
2.72 |
| XLOGP3 |
3.91 |
| WLOGP |
2.75 |
| MLOGP |
2.70 |
| ESOL Log S |
-2.94 |
| ESOL Solubility (mg/ml) |
0.179 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.03 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.21 |
| Silicos-IT Solubility (mg/ml) |
0.96 |
| 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) |
-4.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.769 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.077 |
| 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 |
