2,6,6-Trimethyl-2-vinyltetrahydropyran
| Common Name: |
2,6,6-Trimethyl-2-vinyltetrahydropyran |
| IUPAC Name: |
2-ethenyl-2,6,6-trimethyloxane |
| Molecular Formula: |
C4H4S2 |
| SMILES: |
CC1(CCCC(O1)(C)C=C)C |
| Inchi: |
1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3 |
| Inchi Key: |
NETOHYFTCONTDT-UHFFFAOYSA-N |
| Cas No: |
7392-19-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
116.20 |
| Mass (g/mol) |
154.136 |
| Molar Refractivity |
31.57 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
67.04 |
| Hetero Atoms |
1 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
170.00 to 171.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.904 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
2.91 |
| iLOGP |
1.75 |
| XLOGP3 |
2.06 |
| WLOGP |
2.04 |
| MLOGP |
1.39 |
| ESOL Log S |
-2.47 |
| ESOL Solubility (mg/ml) |
0.389 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.10 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.72 |
| Silicos-IT Solubility (mg/ml) |
2.2 |
| 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) |
-5.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.726 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.352 |
| 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 |
