Linalool oxide, pyrane, (Z)-
| Common Name: |
Linalool oxide, pyrane, (Z)- |
| IUPAC Name: |
(2S,3S)-2-ethenyl-2,6,6-trimethyloxan-3-ol |
| Molecular Formula: |
C10H18O2 |
| SMILES: |
CC1(CCC(C(O1)(C)C=C)O)C |
| Inchi: |
1S/C10H18O2/c1-5-10(4)8(11)6-7-9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1 |
| Inchi Key: |
JRSMRFHLUZKHCR-WPRPVWTQSA-N |
| Cas No: |
14009-71-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
170.25 |
| Mass (g/mol) |
170.131 |
| Molar Refractivity |
49.92 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
29.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
201.00 to 202.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.074 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
1.881 |
| iLOGP |
2.35 |
| XLOGP3 |
1.43 |
| WLOGP |
1.88 |
| MLOGP |
1.38 |
| ESOL Log S |
-1.73 |
| ESOL Solubility (mg/ml) |
3.17 |
| ESOL Solubility (mol/l) |
0.019 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.65 |
| Ali Solubility (mg/ml) |
3.78 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.78 |
| Silicos-IT Solubility (mg/ml) |
2.81 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.32 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.649 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.635 |
| 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 |
