1,3,3a,4,5,6,7,8,9,10,11,13a-Dodecahydrocyclododeca[c]furan
| Common Name: |
1,3,3a,4,5,6,7,8,9,10,11,13a-Dodecahydrocyclododeca[c]furan |
| IUPAC Name: |
(4Z)-1,3,3a,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[c]furan |
| Molecular Formula: |
C14H24O |
| SMILES: |
C1CCCCC2COCC2C=CCCC1 |
| Inchi: |
1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2/b9-7- |
| Inchi Key: |
QQPBNXSJUXIDLT-CLFYSBASSA-N |
| Cas No: |
40785-62-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
208.34 |
| Mass (g/mol) |
208.183 |
| Molar Refractivity |
65.79 |
| 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) |
303.00 to 304.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
3.94 |
| iLOGP |
3.01 |
| XLOGP3 |
4.66 |
| WLOGP |
3.94 |
| MLOGP |
3.41 |
| ESOL Log S |
-4.07 |
| ESOL Solubility (mg/ml) |
0.018 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.58 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.59 |
| Silicos-IT Solubility (mg/ml) |
0.54 |
| 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) |
-4.26 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.807 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.183 |
| 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 |
