1,6-Nonadien-3-OL, 3,7-dimethyl-, acetate
| Common Name: |
1,6-Nonadien-3-OL, 3,7-dimethyl-, acetate |
| IUPAC Name: |
[(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate |
| Molecular Formula: |
C13H22O2 |
| SMILES: |
CCC(=CCCC(C)(C=C)OC(=O)C)C |
| Inchi: |
1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h7,9H,2,6,8,10H2,1,3-5H3/b11-9+ |
| Inchi Key: |
IVSZEHYDOLAREK-PKNBQFBNSA-N |
| Cas No: |
61931-80-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.31 |
| Mass (g/mol) |
210.162 |
| Molar Refractivity |
64.98 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
246.00 to 247.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.026 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
4.021 |
| iLOGP |
3.41 |
| XLOGP3 |
4.36 |
| WLOGP |
3.63 |
| MLOGP |
3.22 |
| ESOL Log S |
-3.43 |
| ESOL Solubility (mg/ml) |
0.078 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.63 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.92 |
| Silicos-IT Solubility (mg/ml) |
0.25 |
| 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) |
-4.49 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.607 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.212 |
| 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 |
