5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl-
| Common Name: |
5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl- |
| IUPAC Name: |
5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane |
| Molecular Formula: |
C18H30O2 |
| SMILES: |
CC1(CCCC2(C1CCC34C2CCC(O3)(OC4)C)C)C |
| Inchi: |
1S/C18H30O2/c1-15(2)8-5-9-16(3)13(15)7-11-18-12-19-17(4,20-18)10-6-14(16)18/h13-14H,5-12H2,1-4H3 |
| Inchi Key: |
PHNCACYNYORRNS-UHFFFAOYSA-N |
| Cas No: |
57345-19-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
278.43 |
| Mass (g/mol) |
278.225 |
| Molar Refractivity |
81.91 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
4 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
300.00 to 301.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.0011 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.525 |
| iLOGP |
3.52 |
| XLOGP3 |
4.67 |
| WLOGP |
4.52 |
| MLOGP |
4.02 |
| ESOL Log S |
-4.51 |
| ESOL Solubility (mg/ml) |
0.009 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.78 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.28 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-4.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.635 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.666 |
| 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 |
1 |
| 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 |
