(1S,2S,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
| Common Name: |
(1S,2S,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane |
| IUPAC Name: |
(1S,2S,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane |
| Molecular Formula: |
C11H20O |
| SMILES: |
CC1(C2CCC1(C(C2)OC)C)C |
| Inchi: |
1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1 |
| Inchi Key: |
ZRHVOKYSOWTPIG-WCABBAIRSA-N |
| Cas No: |
5331-32-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.28 |
| Mass (g/mol) |
168.151 |
| Molar Refractivity |
51.33 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
70.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
1 |
| Vapor Density (Air =1) |
5.8 |
| Fraction Csp3 |
1.00 |
| LogP |
2.848 |
| iLOGP |
2.75 |
| XLOGP3 |
3.26 |
| WLOGP |
2.85 |
| MLOGP |
2.74 |
| ESOL Log S |
-2.87 |
| ESOL Solubility (mg/ml) |
0.226 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.13 |
| Ali Solubility (mg/ml) |
0.13 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.62 |
| Silicos-IT Solubility (mg/ml) |
0.41 |
| 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) |
-5.01 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.047 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.793 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| 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 |
