1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl)-
| Common Name: |
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl)- |
| IUPAC Name: |
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane |
| Molecular Formula: |
C13H20O |
| SMILES: |
CC(=CCCC(=CC1OCCO1)C)C |
| Inchi: |
1S/C12H20O2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3/b11-9+ |
| Inchi Key: |
KSDZVTNRVWBTFN-PKNBQFBNSA-N |
| Cas No: |
66408-78-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
192.30 |
| Mass (g/mol) |
196.146 |
| Molar Refractivity |
61.48 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
146.00 @ 4.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.029 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
3.052 |
| iLOGP |
2.81 |
| XLOGP3 |
3.48 |
| WLOGP |
3.66 |
| MLOGP |
2.94 |
| ESOL Log S |
-3.09 |
| ESOL Solubility (mg/ml) |
0.155 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.52 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.10 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-5.00 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.561 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.919 |
| 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 |
