2H-2,4a-Methanonaphthalen-1(5H)-one, hexahydro-5,5-dimethyl-
| Common Name: |
2H-2,4a-Methanonaphthalen-1(5H)-one, hexahydro-5,5-dimethyl- |
| IUPAC Name: |
2,2-dimethyl-octahydro-1H-2,4a-methanonapthalen-8-one |
| Molecular Formula: |
C9H15NO |
| SMILES: |
CC1(CCCC2C13CCC(C3)C2=O)C |
| Inchi: |
1S/C13H20O/c1-12(2)6-3-4-10-11(14)9-5-7-13(10,12)8-9/h9-10H,3-8H2,1-2H3 |
| Inchi Key: |
BFQXSHITVXYCMS-UHFFFAOYSA-N |
| Cas No: |
77923-74-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
153.22 |
| Mass (g/mol) |
192.151 |
| Molar Refractivity |
45.74 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
3 |
| TPSA |
33.02 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| 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 |
0.67 |
| LogP |
3.182 |
| iLOGP |
2.36 |
| XLOGP3 |
1.54 |
| WLOGP |
2.27 |
| MLOGP |
1.36 |
| ESOL Log S |
-1.36 |
| ESOL Solubility (mg/ml) |
6.62 |
| ESOL Solubility (mol/l) |
0.043 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.84 |
| Ali Solubility (mg/ml) |
2.2 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.19 |
| Silicos-IT Solubility (mg/ml) |
0.99 |
| 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) |
-6.14 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.124 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.135 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
