Decahydro-2,2,6,6,7,8,8-heptamethyl-2H-indeno(4,5-b)furan
| Common Name: |
Decahydro-2,2,6,6,7,8,8-heptamethyl-2H-indeno(4,5-b)furan |
| IUPAC Name: |
2,2,6,6,7,8,8-heptamethyl-3,3a,4,5,5a,7,8a,8b-octahydrocyclopenta[g][1]benzofuran |
| Molecular Formula: |
C18H32O |
| SMILES: |
CC1C(C2CCC3CC(OC3C2C1(C)C)(C)C)(C)C |
| Inchi: |
1S/C18H32O/c1-11-17(4,5)13-9-8-12-10-16(2,3)19-15(12)14(13)18(11,6)7/h11-15H,8-10H2,1-7H3 |
| Inchi Key: |
HUYXPANWJVOYCI-UHFFFAOYSA-N |
| Cas No: |
476332-65-7 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
264.45 |
| Mass (g/mol) |
264.245 |
| Molar Refractivity |
82.90 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.898 |
| iLOGP |
3.73 |
| XLOGP3 |
5.28 |
| WLOGP |
4.90 |
| MLOGP |
4.54 |
| ESOL Log S |
-4.81 |
| ESOL Solubility (mg/ml) |
0.004 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.22 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.20 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.16 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.712 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.115 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
