3,5,5-Trimethylbicyclo[2.2.1]heptan-2-one
| Common Name: |
3,5,5-Trimethylbicyclo[2.2.1]heptan-2-one |
| IUPAC Name: |
3,5,5-trimethylbicyclo[2.2.1]heptan-2-one |
| Molecular Formula: |
C10H16O |
| SMILES: |
CC1C2CC(C1=O)CC2(C)C |
| Inchi: |
1S/C10H16O/c1-6-8-4-7(9(6)11)5-10(8,2)3/h6-8H,4-5H2,1-3H3 |
| Inchi Key: |
ZYDUOFAYEXDGIS-UHFFFAOYSA-N |
| Cas No: |
18358-53-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
152.23 |
| Mass (g/mol) |
152.12 |
| Molar Refractivity |
45.90 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
207.00 to 209.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.213 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
2.258 |
| iLOGP |
2.17 |
| XLOGP3 |
2.22 |
| WLOGP |
2.26 |
| MLOGP |
2.30 |
| ESOL Log S |
-2.18 |
| ESOL Solubility (mg/ml) |
1 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.21 |
| Ali Solubility (mg/ml) |
0.93 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.15 |
| Silicos-IT Solubility (mg/ml) |
1.08 |
| 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) |
-5.65 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.764 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.542 |
| 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 |
