Tetradecahydrocyclododeca[c]furan
| Common Name: |
Tetradecahydrocyclododeca[c]furan |
| IUPAC Name: |
1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan |
| Molecular Formula: |
C14H26O |
| SMILES: |
C1CCCCCC2COCC2CCCC1 |
| Inchi: |
1S/C14H26O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h13-14H,1-12H2 |
| Inchi Key: |
ZOMKNVYKXOZLFE-UHFFFAOYSA-N |
| Cas No: |
42824-62-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.36 |
| Mass (g/mol) |
210.198 |
| Molar Refractivity |
66.27 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
92.00 to 94.00 @ 0.20 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.012 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.164 |
| iLOGP |
3.03 |
| XLOGP3 |
5.19 |
| WLOGP |
4.16 |
| MLOGP |
3.56 |
| ESOL Log S |
-4.41 |
| ESOL Solubility (mg/ml) |
0.008 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.13 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.06 |
| Silicos-IT Solubility (mg/ml) |
0.18 |
| 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) |
-3.90 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.95 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.204 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
