13-Oxabicyclo(10.1.0)trideca-4,8-diene, trimethyl-
| Common Name: |
13-Oxabicyclo(10.1.0)trideca-4,8-diene, trimethyl- |
| IUPAC Name: |
(4Z,8Z)-1,2,2-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene |
| Molecular Formula: |
C15H24O |
| SMILES: |
CC1(CC=CCCC=CCCC2C1(O2)C)C |
| Inchi: |
1S/C15H24O/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(14,3)16-13/h5,7-8,10,13H,4,6,9,11-12H2,1-3H3/b7-5-,10-8- |
| Inchi Key: |
PUXIGTZUWRBNMW-RRMOSLQNSA-N |
| Cas No: |
71735-79-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.35 |
| Mass (g/mol) |
220.183 |
| Molar Refractivity |
69.91 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
12.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
289.00 to 290.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
4.391 |
| iLOGP |
3.13 |
| XLOGP3 |
4.25 |
| WLOGP |
4.25 |
| MLOGP |
3.56 |
| ESOL Log S |
-3.88 |
| ESOL Solubility (mg/ml) |
0.029 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.22 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.93 |
| Silicos-IT Solubility (mg/ml) |
0.26 |
| 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) |
-4.63 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.145 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.741 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
