(1R,5R,8R)-7,7-Dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one
| Common Name: |
(1R,5R,8R)-7,7-Dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one |
| IUPAC Name: |
(1R,5R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one |
| Molecular Formula: |
C14H20O |
| SMILES: |
CC1(C2CCC3(C2)C(C1=C)CCC3=O)C |
| Inchi: |
1S/C14H20O/c1-9-11-4-5-12(15)14(11)7-6-10(8-14)13(9,2)3/h10-11H,1,4-8H2,2-3H3/t10-,11-,14-/m1/s1 |
| Inchi Key: |
BDHSOIIDXCBNPA-JTNHKYCSSA-N |
| Cas No: |
30557-76-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.31 |
| Mass (g/mol) |
204.151 |
| Molar Refractivity |
62.28 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
295.00 to 296.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.79 |
| LogP |
3.348 |
| iLOGP |
2.52 |
| XLOGP3 |
2.61 |
| WLOGP |
3.35 |
| MLOGP |
3.30 |
| ESOL Log S |
-2.75 |
| ESOL Solubility (mg/ml) |
0.362 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.62 |
| Ali Solubility (mg/ml) |
0.49 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.50 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| 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) |
-5.69 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.817 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.497 |
| 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 |
1 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
