Octahydro-7-methyl-1,4-methanonaphthalen-6(2H)-one
| Common Name: |
Octahydro-7-methyl-1,4-methanonaphthalen-6(2H)-one |
| IUPAC Name: |
5-methyltricyclo[6.2.1.02,7]undecan-4-one |
| Molecular Formula: |
C12H18O |
| SMILES: |
CC1CC2C3CCC(C3)C2CC1=O |
| Inchi: |
1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3 |
| Inchi Key: |
VWFXPROOUAWFEE-UHFFFAOYSA-N |
| Cas No: |
41724-19-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
178.27 |
| Mass (g/mol) |
178.136 |
| Molar Refractivity |
53.66 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
271.00 to 272.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
2.648 |
| iLOGP |
2.42 |
| XLOGP3 |
2.81 |
| WLOGP |
2.65 |
| MLOGP |
2.88 |
| ESOL Log S |
-2.72 |
| ESOL Solubility (mg/ml) |
0.343 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.83 |
| Ali Solubility (mg/ml) |
0.27 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.05 |
| Silicos-IT Solubility (mg/ml) |
1.59 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.39 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.424 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.568 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
